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COMGENEX-ZINC00744743

 MMsINC code: MMs01126856
Type: Neutral
Formula: C19H17N3O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1n(nc(c1)CC)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H17N3O4/c1-3-15-12-18(26-19(23)14-6-4-13(2)5-7-14)21(20-15)16-8-10-17(11-9-16)22(24)25/h4-12H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=130.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -5.74342  SlogP: 3.87049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352396  Sterimol/B1: 2.38057  Sterimol/B2: 2.43069  Sterimol/B3: 3.71906
  Sterimol/B4: 11.4372  Sterimol/L: 15.6013 
 
 Surface and Volume Properties
  Accessible surface: 619.262  Positive charged surface: 323.597  Negative charged surface: 295.665  Volume: 325.75
  Hydrophobic surface: 480.401  Hydrophilic surface: 138.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.