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PUBCHEM-ZINC05799939

 MMsINC code: MMs03391568
Type: Neutral
Formula: C8H7N7O
SMILES:   O=C(NC)c1[nH]cnc1NN=C(C#N)C#N
InChI:   InChI=1/C8H7N7O/c1-11-8(16)6-7(13-4-12-6)15-14-5(2-9)3-10/h4,15H,1H3,(H,11,16)(H,12,13)

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Potential Energy
Epot(MMFF94)=29.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.192 g/mol  logS: -1.50708  SlogP: -0.415632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800649  Sterimol/B1: 2.37416  Sterimol/B2: 2.37584  Sterimol/B3: 3.3942
  Sterimol/B4: 7.22734  Sterimol/L: 14.3038 
 
 Surface and Volume Properties
  Accessible surface: 430.445  Positive charged surface: 279.94  Negative charged surface: 150.506  Volume: 190.25
  Hydrophobic surface: 149.628  Hydrophilic surface: 280.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.