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COMGENEX-ZINC04417777

 MMsINC code: MMs01137519
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1cc(OC)ccc1-c1nn(C)c(c1)C(=O)NCc1cccnc1
InChI:   InChI=1/C19H20N4O3/c1-23-17(19(24)21-12-13-5-4-8-20-11-13)10-16(22-23)15-7-6-14(25-2)9-18(15)26-3/h4-11H,12H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=75.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.01968  SlogP: 3.0549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297784  Sterimol/B1: 2.05507  Sterimol/B2: 3.45275  Sterimol/B3: 3.78984
  Sterimol/B4: 10.1547  Sterimol/L: 16.2315 
 
 Surface and Volume Properties
  Accessible surface: 644.819  Positive charged surface: 492.422  Negative charged surface: 152.397  Volume: 340.375
  Hydrophobic surface: 553.176  Hydrophilic surface: 91.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.