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ENAMINE-ZINC02663390

 MMsINC code: MMs01283708
Type: Neutral
Formula: C15H12N4O2
SMILES:   o1c(nnc1NC(=O)Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H12N4O2/c20-14(16-12-9-5-2-6-10-12)17-15-19-18-13(21-15)11-7-3-1-4-8-11/h1-10H,(H2,16,17,19,20)

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Potential Energy
Epot(MMFF94)=51.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -5.82082  SlogP: 3.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720464  Sterimol/B1: 2.59355  Sterimol/B2: 2.74309  Sterimol/B3: 3.67534
  Sterimol/B4: 3.98417  Sterimol/L: 18.5039 
 
 Surface and Volume Properties
  Accessible surface: 523.123  Positive charged surface: 286.415  Negative charged surface: 236.708  Volume: 257.25
  Hydrophobic surface: 382.982  Hydrophilic surface: 140.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.