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CHEMDIV-ZINC06866152

 MMsINC code: MMs01048381
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1nc(c2cc(ccc12)C)CNC(=O)Nc1cccnc1
InChI:   InChI=1/C15H14N4O2/c1-10-4-5-14-12(7-10)13(19-21-14)9-17-15(20)18-11-3-2-6-16-8-11/h2-8H,9H2,1H3,(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=49.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -3.05782  SlogP: 3.11932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527854  Sterimol/B1: 1.98736  Sterimol/B2: 3.41295  Sterimol/B3: 3.68729
  Sterimol/B4: 7.36636  Sterimol/L: 16.8176 
 
 Surface and Volume Properties
  Accessible surface: 532.857  Positive charged surface: 336.349  Negative charged surface: 191.731  Volume: 262.5
  Hydrophobic surface: 419.599  Hydrophilic surface: 113.258
 
 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.