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CHEMBLOCK-ZINC00041878

 MMsINC code: MMs00488090
Type: Tautomer
Formula: C15H14N4O
SMILES:   O=C1NN=C(C)C1C(C(C#N)C#N)c1ccccc1C
InChI:   InChI=1/C15H14N4O/c1-9-5-3-4-6-12(9)14(11(7-16)8-17)13-10(2)18-19-15(13)20/h3-6,11,13-14H,1-2H3,(H,19,20)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=106.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -2.9029  SlogP: 1.86389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.482733  Sterimol/B1: 2.96487  Sterimol/B2: 4.12617  Sterimol/B3: 5.45321
  Sterimol/B4: 6.10773  Sterimol/L: 11.0615 
 
 Surface and Volume Properties
  Accessible surface: 449.991  Positive charged surface: 223.374  Negative charged surface: 226.617  Volume: 251.625
  Hydrophobic surface: 238.909  Hydrophilic surface: 211.082
 
 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:


MMs00488089
CHEMBLOCK-ZINC00041878