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PUBCHEM-ZINC00928594

 MMsINC code: MMs02743346
Type: Neutral
Formula: C14H12N4O
SMILES:   O=C(Nc1cccnc1)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C14H12N4O/c1-10-13(18-8-3-2-6-12(18)16-10)14(19)17-11-5-4-7-15-9-11/h2-9H,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=63.4887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -1.79388  SlogP: 2.33632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492683  Sterimol/B1: 2.10851  Sterimol/B2: 2.73265  Sterimol/B3: 3.6609
  Sterimol/B4: 7.98772  Sterimol/L: 14.6024 
 
 Surface and Volume Properties
  Accessible surface: 471.589  Positive charged surface: 284.457  Negative charged surface: 187.132  Volume: 239.625
  Hydrophobic surface: 399.898  Hydrophilic surface: 71.691
 
 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.