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KEYORGANICS-ZINC00170382

 MMsINC code: MMs02093386
Type: Neutral
Formula: C13H12N4
SMILES:   n1nn(c2c1cccc2)Cc1ccc(N)cc1
InChI:   InChI=1/C13H12N4/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9,14H2

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Potential Energy
Epot(MMFF94)=58.6769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.267 g/mol  logS: -2.53945  SlogP: 2.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120316  Sterimol/B1: 2.81762  Sterimol/B2: 2.96553  Sterimol/B3: 4.45064
  Sterimol/B4: 5.39031  Sterimol/L: 13.0462 
 
 Surface and Volume Properties
  Accessible surface: 436.701  Positive charged surface: 241.209  Negative charged surface: 195.492  Volume: 219.875
  Hydrophobic surface: 306.787  Hydrophilic surface: 129.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.