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NCID-ZINC05758696

 MMsINC code: MMs02494915
Type: Neutral
Formula: C11H18N3O8P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OC)(OC)=O
InChI:   InChI=1/C11H18N3O8P/c1-19-23(18,20-2)21-5-6-8(15)9(16)10(22-6)14-4-3-7(12)13-11(14)17/h3-4,6,8-10,15-16H,5H2,1-2H3,(H2,12,13,17)/t6-,8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.252 g/mol  logS: -0.55035  SlogP: -1.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117823  Sterimol/B1: 2.41817  Sterimol/B2: 4.30626  Sterimol/B3: 5.45406
  Sterimol/B4: 5.83519  Sterimol/L: 15.4177 
 
 Surface and Volume Properties
  Accessible surface: 557.167  Positive charged surface: 399.484  Negative charged surface: 157.683  Volume: 282
  Hydrophobic surface: 286.417  Hydrophilic surface: 270.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.