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ENAMINE-ZINC04144206

 MMsINC code: MMs01531674
Type: Neutral
Formula: C19H16N4O
SMILES:   OC1(C\C(=N\n2cnnc2)\C=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N4O/c24-19(16-9-5-2-6-10-16)12-17(22-23-13-20-21-14-23)11-18(19)15-7-3-1-4-8-15/h1-11,13-14,24H,12H2/b22-17-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.29486  SlogP: 3.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176498  Sterimol/B1: 2.31883  Sterimol/B2: 3.5598  Sterimol/B3: 4.41705
  Sterimol/B4: 8.21977  Sterimol/L: 15.1182 
 
 Surface and Volume Properties
  Accessible surface: 549.947  Positive charged surface: 318.97  Negative charged surface: 230.977  Volume: 307.5
  Hydrophobic surface: 449.753  Hydrophilic surface: 100.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.