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NCID-ZINC01595116

 MMsINC code: MMs02249443
Type: Neutral
Formula: C12H13N3O
SMILES:   O=C(NN)c1cc(nc2c1cccc2)CC
InChI:   InChI=1/C12H13N3O/c1-2-8-7-10(12(16)15-13)9-5-3-4-6-11(9)14-8/h3-7H,2,13H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=80.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.72063  SlogP: 1.40067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407002  Sterimol/B1: 2.44437  Sterimol/B2: 3.53697  Sterimol/B3: 3.5763
  Sterimol/B4: 7.70578  Sterimol/L: 11.7678 
 
 Surface and Volume Properties
  Accessible surface: 430.229  Positive charged surface: 267.196  Negative charged surface: 157.763  Volume: 210.625
  Hydrophobic surface: 273.944  Hydrophilic surface: 156.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.