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ACROSORGANICS-ZINC04261903

MMsINC code: MMs00016997

Type: Neutral
Formula: C10H14N4O11P2
SMILES:   P(OCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O)(OP(O)(O)=O)(O)=O
InChI:   InChI=1/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-55.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.187 g/mol  logS: -0.18989  SlogP: -3.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575091  Sterimol/B1: 2.11856  Sterimol/B2: 4.55227  Sterimol/B3: 4.95199
  Sterimol/B4: 6.18183  Sterimol/L: 17.6522 
 
 Surface and Volume Properties
  Accessible surface: 612.985  Positive charged surface: 368.895  Negative charged surface: 244.09  Volume: 302.75
  Hydrophobic surface: 155.981  Hydrophilic surface: 457.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs00016998
ACROSORGANICS-ZINC04261903