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CHEMBLOCK-ZINC00041284

 MMsINC code: MMs00488081
Type: Tautomer
Formula: C14H12N4O
SMILES:   O=C1NN=C(C)C1C(C(C#N)C#N)c1ccccc1
InChI:   InChI=1/C14H12N4O/c1-9-12(14(19)18-17-9)13(11(7-15)8-16)10-5-3-2-4-6-10/h2-6,11-13H,1H3,(H,18,19)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -2.42898  SlogP: 1.55547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.539568  Sterimol/B1: 2.44662  Sterimol/B2: 2.58126  Sterimol/B3: 5.66201
  Sterimol/B4: 8.21115  Sterimol/L: 11.6822 
 
 Surface and Volume Properties
  Accessible surface: 443.416  Positive charged surface: 227.561  Negative charged surface: 215.855  Volume: 238.125
  Hydrophobic surface: 228.98  Hydrophilic surface: 214.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00488080
CHEMBLOCK-ZINC00041284