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CHEMBRIDGE-ZINC00391342

 MMsINC code: MMs00612007
Type: Neutral
Formula: C7H8N4O
SMILES:   Oc1nnc(c2n(cnc12)C)C
InChI:   InChI=1/C7H8N4O/c1-4-6-5(7(12)10-9-4)8-3-11(6)2/h3H,1-2H3,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.69597  SlogP: 0.73652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444974  Sterimol/B1: 2.43995  Sterimol/B2: 2.49484  Sterimol/B3: 2.55026
  Sterimol/B4: 6.73943  Sterimol/L: 9.74479 
 
 Surface and Volume Properties
  Accessible surface: 332.255  Positive charged surface: 222.313  Negative charged surface: 109.942  Volume: 148.125
  Hydrophobic surface: 196.836  Hydrophilic surface: 135.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.