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CHEMDIV-ZINC06732767

 MMsINC code: MMs01004272
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)COc1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H18N4O3/c26-19(15-28-17-10-5-2-6-11-17)25-21(22-14-18-12-7-13-27-18)23-20(24-25)16-8-3-1-4-9-16/h1-13H,14-15H2,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=94.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.71275  SlogP: 4.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195544  Sterimol/B1: 2.53031  Sterimol/B2: 3.0369  Sterimol/B3: 3.4653
  Sterimol/B4: 13.5993  Sterimol/L: 16.2066 
 
 Surface and Volume Properties
  Accessible surface: 686.357  Positive charged surface: 378.55  Negative charged surface: 307.807  Volume: 355.625
  Hydrophobic surface: 587.782  Hydrophilic surface: 98.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.