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KEYORGANICS-ZINC01394266

 MMsINC code: MMs02101994
Type: Neutral
Formula: C16H12N4O
SMILES:   O(c1ccccc1-n1cnc(C#N)c1N)c1ccccc1
InChI:   InChI=1/C16H12N4O/c17-10-13-16(18)20(11-19-13)14-8-4-5-9-15(14)21-12-6-2-1-3-7-12/h1-9,11H,18H2

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Potential Energy
Epot(MMFF94)=113.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -4.02567  SlogP: 3.11848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168508  Sterimol/B1: 3.57257  Sterimol/B2: 3.83921  Sterimol/B3: 4.84523
  Sterimol/B4: 7.00564  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 504.798  Positive charged surface: 286.346  Negative charged surface: 218.452  Volume: 265.75
  Hydrophobic surface: 358.63  Hydrophilic surface: 146.168
 
 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.