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ASINEX-ZINC00136646

 MMsINC code: MMs00081144
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C1Nc2cc(N)c(N)cc2N1
InChI:   InChI=1/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=42.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -1.04831  SlogP: 0.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80896e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09767  Sterimol/B3: 2.5649
  Sterimol/B4: 5.34952  Sterimol/L: 10.8357 
 
 Surface and Volume Properties
  Accessible surface: 329.402  Positive charged surface: 226.011  Negative charged surface: 103.391  Volume: 143.75
  Hydrophobic surface: 104.763  Hydrophilic surface: 224.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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.