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PUBCHEM-ZINC05764887

 MMsINC code: MMs03378412
Type: Neutral
Formula: C10H16N3O7P
SMILES:   P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(O)(=O)C
InChI:   InChI=1/C10H16N3O7P/c1-21(17,18)19-4-5-7(14)8(15)9(20-5)13-3-2-6(11)12-10(13)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H2,11,12,16)/t5-,7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.226 g/mol  logS: 0.04939  SlogP: -2.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731212  Sterimol/B1: 2.17303  Sterimol/B2: 3.3856  Sterimol/B3: 3.91278
  Sterimol/B4: 8.01901  Sterimol/L: 15.0463 
 
 Surface and Volume Properties
  Accessible surface: 529.149  Positive charged surface: 338.902  Negative charged surface: 190.248  Volume: 257.125
  Hydrophobic surface: 203.726  Hydrophilic surface: 325.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.