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PUBCHEM-ZINC00013457

 MMsINC code: MMs02626540
Type: Neutral
Formula: C15H14N4O
SMILES:   O=C1N(c2cccnc2N(c2ncccc12)CC=C)C
InChI:   InChI=1/C15H14N4O/c1-3-10-19-13-11(6-4-8-16-13)15(20)18(2)12-7-5-9-17-14(12)19/h3-9H,1,10H2,2H3

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Potential Energy
Epot(MMFF94)=108.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -1.95712  SlogP: 2.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254579  Sterimol/B1: 2.47565  Sterimol/B2: 4.19661  Sterimol/B3: 5.05192
  Sterimol/B4: 6.20205  Sterimol/L: 10.9441 
 
 Surface and Volume Properties
  Accessible surface: 481.211  Positive charged surface: 338.668  Negative charged surface: 142.543  Volume: 255.375
  Hydrophobic surface: 390.842  Hydrophilic surface: 90.369
 
 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.