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CHEMBRIDGE-ZINC00295074

 MMsINC code: MMs00602858
Type: Neutral
Formula: C16H13N3O
SMILES:   O=C(N\N=C\c1c2c(cc3c1cccc3)cccc2)N
InChI:   InChI=1/C16H13N3O/c17-16(20)19-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,(H3,17,19,20)/b18-10+

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Potential Energy
Epot(MMFF94)=86.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -5.47322  SlogP: 2.9952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000813315  Sterimol/B1: 2.1377  Sterimol/B2: 2.19185  Sterimol/B3: 2.51835
  Sterimol/B4: 8.50109  Sterimol/L: 13.7978 
 
 Surface and Volume Properties
  Accessible surface: 476.544  Positive charged surface: 248.612  Negative charged surface: 205.789  Volume: 252.375
  Hydrophobic surface: 329.931  Hydrophilic surface: 146.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.