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CHEMBLOCK-ZINC00053827

 MMsINC code: MMs00490506
Type: Tautomer
Formula: C13H10N2O
SMILES:   O=C1NN=C(C1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H10N2O/c16-13-8-12(14-15-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=69.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.236 g/mol  logS: -3.97769  SlogP: 2.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00840644  Sterimol/B1: 2.37796  Sterimol/B2: 2.38306  Sterimol/B3: 3.22171
  Sterimol/B4: 6.80072  Sterimol/L: 12.7164 
 
 Surface and Volume Properties
  Accessible surface: 406.01  Positive charged surface: 213.223  Negative charged surface: 181.715  Volume: 202.875
  Hydrophobic surface: 297.312  Hydrophilic surface: 108.698
 
 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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Parent related molecule:


MMs00490505
CHEMBLOCK-ZINC00053827