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PUBCHEM-ZINC04095082

 MMsINC code: MMs03089336
Type: Neutral
Formula: C15H12N4O2
SMILES:   Oc1ccccc1\C=N\NC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C15H12N4O2/c20-13-8-4-1-5-10(13)9-16-19-15-17-12-7-3-2-6-11(12)14(21)18-15/h1-9,20H,(H2,17,18,19,21)/b16-9+

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Potential Energy
Epot(MMFF94)=58.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -3.67786  SlogP: 1.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00141359  Sterimol/B1: 2.11447  Sterimol/B2: 2.18385  Sterimol/B3: 4.52063
  Sterimol/B4: 4.89519  Sterimol/L: 16.0719 
 
 Surface and Volume Properties
  Accessible surface: 504.374  Positive charged surface: 299.759  Negative charged surface: 204.616  Volume: 257.625
  Hydrophobic surface: 347.389  Hydrophilic surface: 156.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.