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NCID-ZINC05085593

 MMsINC code: MMs02438930
Type: Neutral
Formula: C11H14N5O5P
SMILES:   P1(OC2C(CC(n3c4ncnc(N)c4nc3)C2O)CO1)(O)=O
InChI:   InChI=1/C11H14N5O5P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5-2-20-22(18,19)21-9(5)8(6)17/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/t5-,6-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.237 g/mol  logS: -1.70155  SlogP: -1.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118905  Sterimol/B1: 2.42109  Sterimol/B2: 3.42354  Sterimol/B3: 4.63282
  Sterimol/B4: 6.65688  Sterimol/L: 13.8989 
 
 Surface and Volume Properties
  Accessible surface: 490.508  Positive charged surface: 358.009  Negative charged surface: 132.499  Volume: 256.75
  Hydrophobic surface: 189.288  Hydrophilic surface: 301.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02438931
NCID-ZINC05085593