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PUBCHEM-ZINC05997985

 MMsINC code: MMs03482020
Type: Neutral
Formula: C7H10N6O2
SMILES:   O(Nc1nc(nc2[nH]cnc12)NOC)C
InChI:   InChI=1/C7H10N6O2/c1-14-12-6-4-5(9-3-8-4)10-7(11-6)13-15-2/h3H,1-2H3,(H3,8,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.197 g/mol  logS: -2.12384  SlogP: 0.2995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168123  Sterimol/B1: 2.37511  Sterimol/B2: 2.37515  Sterimol/B3: 2.40975
  Sterimol/B4: 9.25763  Sterimol/L: 11.7887 
 
 Surface and Volume Properties
  Accessible surface: 427.098  Positive charged surface: 363.233  Negative charged surface: 63.865  Volume: 182
  Hydrophobic surface: 267.312  Hydrophilic surface: 159.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.