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NCID-ZINC04823587

 MMsINC code: MMs02409980
Type: Neutral
Formula: C13H12N2O
SMILES:   OC1c2cc(N)c(N)cc2-c2c1cccc2
InChI:   InChI=1/C13H12N2O/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6,13,16H,14-15H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -3.14644  SlogP: 2.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137661  Sterimol/B1: 2.54555  Sterimol/B2: 2.57874  Sterimol/B3: 2.73586
  Sterimol/B4: 6.02743  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 412.124  Positive charged surface: 248.9  Negative charged surface: 151.821  Volume: 205.125
  Hydrophobic surface: 261.133  Hydrophilic surface: 150.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.