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CHEMBRIDGE-ZINC00255258

 MMsINC code: MMs00598429
Type: Neutral
Formula: C20H15N3O
SMILES:   Oc1ccccc1\C=N\c1cc2ncn(c2cc1)-c1ccccc1
InChI:   InChI=1/C20H15N3O/c24-20-9-5-4-6-15(20)13-21-16-10-11-19-18(12-16)22-14-23(19)17-7-2-1-3-8-17/h1-14,24H/b21-13+

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Potential Energy
Epot(MMFF94)=96.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.36 g/mol  logS: -5.08524  SlogP: 4.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341738  Sterimol/B1: 2.30179  Sterimol/B2: 3.32858  Sterimol/B3: 3.51493
  Sterimol/B4: 6.1648  Sterimol/L: 18.5422 
 
 Surface and Volume Properties
  Accessible surface: 571.797  Positive charged surface: 328.691  Negative charged surface: 243.105  Volume: 309.375
  Hydrophobic surface: 491.068  Hydrophilic surface: 80.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.