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PUBCHEM-ZINC06524865

 MMsINC code: MMs03782912
Type: Neutral
Formula: C9H14N3O5P
SMILES:   [PH](OCC1OC(N2C=CC(=NC2=O)N)CC1)(O)=O
InChI:   InChI=1/C9H14N3O5P/c10-7-3-4-12(9(13)11-7)8-2-1-6(17-8)5-16-18(14)15/h3-4,6,8,18H,1-2,5H2,(H,14,15)(H2,10,11,13)/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.47903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.201 g/mol  logS: -1.37056  SlogP: -0.8736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10222  Sterimol/B1: 2.80915  Sterimol/B2: 3.89679  Sterimol/B3: 4.21242
  Sterimol/B4: 5.17727  Sterimol/L: 14.2848 
 
 Surface and Volume Properties
  Accessible surface: 473.708  Positive charged surface: 280.976  Negative charged surface: 192.732  Volume: 226.625
  Hydrophobic surface: 233.591  Hydrophilic surface: 240.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.