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ENAMINE-ZINC00378840

 MMsINC code: MMs01229289
Type: Neutral
Formula: C13H12N4O
SMILES:   O=C(Nc1n(ncc1C#N)Cc1ccccc1)C
InChI:   InChI=1/C13H12N4O/c1-10(18)16-13-12(7-14)8-15-17(13)9-11-5-3-2-4-6-11/h2-6,8H,9H2,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=74.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -2.35447  SlogP: 2.02788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163931  Sterimol/B1: 2.10564  Sterimol/B2: 3.57702  Sterimol/B3: 3.64796
  Sterimol/B4: 8.14781  Sterimol/L: 12.4643 
 
 Surface and Volume Properties
  Accessible surface: 453.402  Positive charged surface: 271.873  Negative charged surface: 181.529  Volume: 234.25
  Hydrophobic surface: 319.602  Hydrophilic surface: 133.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.