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PUBCHEM-ZINC02795710

MMsINC code: MMs02928845

Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1cn(nc1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H18N4O2/c1-15-6-5-7-16(10-15)13-25-14-18(12-22-25)23-21(26)19-11-20(27-24-19)17-8-3-2-4-9-17/h2-12,14H,13H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=99.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.12119  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495406  Sterimol/B1: 2.12787  Sterimol/B2: 2.55663  Sterimol/B3: 5.35945
  Sterimol/B4: 6.42364  Sterimol/L: 20.7393 
 
 Surface and Volume Properties
  Accessible surface: 649.976  Positive charged surface: 379.824  Negative charged surface: 270.152  Volume: 347.5
  Hydrophobic surface: 538.324  Hydrophilic surface: 111.652
 
 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.