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KEYORGANICS-ZINC00078704

 MMsINC code: MMs02092431
Type: Neutral
Formula: C11H6N4O
SMILES:   O=C1Nc2n(ncc2C#N)-c2c1cccc2
InChI:   InChI=1/C11H6N4O/c12-5-7-6-13-15-9-4-2-1-3-8(9)11(16)14-10(7)15/h1-4,6H,(H,14,16)

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Potential Energy
Epot(MMFF94)=53.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.196 g/mol  logS: -2.52547  SlogP: 1.30968  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.24414e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09905  Sterimol/B3: 4.11373
  Sterimol/B4: 4.75659  Sterimol/L: 12.9802 
 
 Surface and Volume Properties
  Accessible surface: 385.601  Positive charged surface: 196.648  Negative charged surface: 188.953  Volume: 187.5
  Hydrophobic surface: 227.459  Hydrophilic surface: 158.142
 
 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.