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CHEMBRIDGE-ZINC00265621

 MMsINC code: MMs00598899
Type: Neutral
Formula: C16H13N3O
SMILES:   O=C(NN)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C16H13N3O/c17-19-16(20)13-10-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14/h1-10H,17H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=107.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.60065  SlogP: 2.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174008  Sterimol/B1: 2.13062  Sterimol/B2: 2.18547  Sterimol/B3: 5.67002
  Sterimol/B4: 6.41508  Sterimol/L: 13.9683 
 
 Surface and Volume Properties
  Accessible surface: 492.432  Positive charged surface: 261.826  Negative charged surface: 219.536  Volume: 252.375
  Hydrophobic surface: 351.351  Hydrophilic surface: 141.081
 
 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.