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CHEMBRIDGE-ZINC01061280

 MMsINC code: MMs00656027
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O2/c1-14-8-10-16(11-9-14)19-13-18(24-27-19)21(26)22-20-12-15(2)23-25(20)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=126.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.8018  SlogP: 4.39644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00948608  Sterimol/B1: 2.67396  Sterimol/B2: 2.8846  Sterimol/B3: 6.17867
  Sterimol/B4: 6.19379  Sterimol/L: 18.7582 
 
 Surface and Volume Properties
  Accessible surface: 645.056  Positive charged surface: 337.395  Negative charged surface: 307.66  Volume: 344.125
  Hydrophobic surface: 571.772  Hydrophilic surface: 73.284
 
 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.