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CHEMBRIDGE-ZINC04754745

 MMsINC code: MMs00784396
Type: Neutral
Formula: C19H20N6O4
SMILES:   o1nc2c(n1)c(N1CCCCC1)cc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C19H20N6O4/c1-12(26)20-13-5-7-14(8-6-13)21-15-11-16(24-9-3-2-4-10-24)17-18(23-29-22-17)19(15)25(27)28/h5-8,11,21H,2-4,9-10H2,1H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=200.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.407 g/mol  logS: -5.14109  SlogP: 3.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961284  Sterimol/B1: 3.13408  Sterimol/B2: 4.2432  Sterimol/B3: 5.83498
  Sterimol/B4: 7.12794  Sterimol/L: 15.9712 
 
 Surface and Volume Properties
  Accessible surface: 620.115  Positive charged surface: 365.243  Negative charged surface: 254.872  Volume: 348.625
  Hydrophobic surface: 386.378  Hydrophilic surface: 233.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.