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CHEMBRIDGE-ZINC04810473

 MMsINC code: MMs00789037
Type: Neutral
Formula: C19H18N4O4
SMILES:   o1nc(nc1CCCC(=O)Nc1ccc([N+](=O)[O-])cc1)-c1cc(ccc1)C
InChI:   InChI=1/C19H18N4O4/c1-13-4-2-5-14(12-13)19-21-18(27-22-19)7-3-6-17(24)20-15-8-10-16(11-9-15)23(25)26/h2,4-5,8-12H,3,6-7H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=102.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -6.56303  SlogP: 3.91459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433392  Sterimol/B1: 2.47819  Sterimol/B2: 3.89004  Sterimol/B3: 5.66183
  Sterimol/B4: 6.13394  Sterimol/L: 21.5109 
 
 Surface and Volume Properties
  Accessible surface: 655.161  Positive charged surface: 353.845  Negative charged surface: 301.316  Volume: 333.875
  Hydrophobic surface: 483.933  Hydrophilic surface: 171.228
 
 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.