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ENAMINE-ZINC03173158

 MMsINC code: MMs01294910
Type: Neutral
Formula: C19H16N4O
SMILES:   OC1(C=C(Nn2cnnc2)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/h1-14,22,24H/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.14356  SlogP: 3.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207465  Sterimol/B1: 2.27397  Sterimol/B2: 3.52804  Sterimol/B3: 4.80991
  Sterimol/B4: 8.76601  Sterimol/L: 13.6465 
 
 Surface and Volume Properties
  Accessible surface: 552.126  Positive charged surface: 332.994  Negative charged surface: 219.133  Volume: 308.625
  Hydrophobic surface: 438.941  Hydrophilic surface: 113.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.