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AURORAFEINCHEMIE-ZINC06664401

 MMsINC code: MMs00477408
Type: Tautomer
Formula: C8H8N2
SMILES:   n1cn2c(C=CC=C2)c1C
InChI:   InChI=1/C8H8N2/c1-7-8-4-2-3-5-10(8)6-9-7/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=26.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.166 g/mol  logS: -1.25021  SlogP: 1.68902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200954  Sterimol/B1: 2.09862  Sterimol/B2: 2.51203  Sterimol/B3: 3.52118
  Sterimol/B4: 5.07235  Sterimol/L: 10.1236 
 
 Surface and Volume Properties
  Accessible surface: 316.363  Positive charged surface: 193.995  Negative charged surface: 122.368  Volume: 135.625
  Hydrophobic surface: 298.577  Hydrophilic surface: 17.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00477407
AURORAFEINCHEMIE-ZINC06664401