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PUBCHEM-ZINC02021137

 MMsINC code: MMs02856426
Type: Neutral
Formula: C11H10N2O
SMILES:   O=C(N)c1cc2c(cc(N)cc2)cc1
InChI:   InChI=1/C11H10N2O/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,12H2,(H2,13,14)

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Potential Energy
Epot(MMFF94)=46.8717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -3.23576  SlogP: 1.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.83903e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09844  Sterimol/B3: 2.544
  Sterimol/B4: 5.79578  Sterimol/L: 12.9753 
 
 Surface and Volume Properties
  Accessible surface: 373.326  Positive charged surface: 211.897  Negative charged surface: 150.357  Volume: 181.375
  Hydrophobic surface: 211.838  Hydrophilic surface: 161.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.