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ENAMINE-ZINC03171848

 MMsINC code: MMs01294507
Type: Neutral
Formula: C20H12N4O
SMILES:   O=C1N=C2N(c3c1cccc3)c1n(c3c(c1C=C2C#N)cccc3)C
InChI:   InChI=1/C20H12N4O/c1-23-16-8-4-2-6-13(16)15-10-12(11-21)18-22-19(25)14-7-3-5-9-17(14)24(18)20(15)23/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=103.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.343 g/mol  logS: -5.41967  SlogP: 4.14848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541445  Sterimol/B1: 2.56939  Sterimol/B2: 2.74761  Sterimol/B3: 4.34957
  Sterimol/B4: 9.44468  Sterimol/L: 14.2374 
 
 Surface and Volume Properties
  Accessible surface: 522.734  Positive charged surface: 273.242  Negative charged surface: 244.582  Volume: 300.5
  Hydrophobic surface: 380.88  Hydrophilic surface: 141.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.