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ENAMINE-ZINC03606438

 MMsINC code: MMs01522594
Type: Neutral
Formula: C16H12N6O2
SMILES:   O(CC(=O)Nc1cc(ccc1)C#N)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C16H12N6O2/c17-9-12-3-1-4-13(7-12)19-16(23)10-24-15-6-2-5-14(8-15)22-11-18-20-21-22/h1-8,11H,10H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=95.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.312 g/mol  logS: -3.45107  SlogP: 1.55148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133852  Sterimol/B1: 2.097  Sterimol/B2: 3.76427  Sterimol/B3: 3.90495
  Sterimol/B4: 6.36016  Sterimol/L: 18.1424 
 
 Surface and Volume Properties
  Accessible surface: 565.731  Positive charged surface: 276.092  Negative charged surface: 255.928  Volume: 289
  Hydrophobic surface: 385.08  Hydrophilic surface: 180.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.