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NCID-ZINC04972239

 MMsINC code: MMs02420936
Type: Neutral
Formula: C11H16N5O6P
SMILES:   P(OCC1CC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C11H16N5O6P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(8(17)9(6)18)2-22-23(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6+,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.252 g/mol  logS: -1.00499  SlogP: -2.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785341  Sterimol/B1: 2.20818  Sterimol/B2: 2.26976  Sterimol/B3: 4.82257
  Sterimol/B4: 6.47875  Sterimol/L: 17.5282 
 
 Surface and Volume Properties
  Accessible surface: 551.771  Positive charged surface: 388.809  Negative charged surface: 162.962  Volume: 275.375
  Hydrophobic surface: 172.716  Hydrophilic surface: 379.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02420937
NCID-ZINC04972239