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IBS-ZINC04367369

 MMsINC code: MMs01885638
Type: Neutral
Formula: C18H19N5O4
SMILES:   O1CCN(CC1)c1cc(NCCc2ccccc2)c2nonc2c1[N+](=O)[O-]
InChI:   InChI=1/C18H19N5O4/c24-23(25)18-15(22-8-10-26-11-9-22)12-14(16-17(18)21-27-20-16)19-7-6-13-4-2-1-3-5-13/h1-5,12,19H,6-11H2

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Potential Energy
Epot(MMFF94)=197.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.381 g/mol  logS: -4.47448  SlogP: 2.62217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999901  Sterimol/B1: 3.61709  Sterimol/B2: 3.61963  Sterimol/B3: 3.86316
  Sterimol/B4: 8.14218  Sterimol/L: 15.3277 
 
 Surface and Volume Properties
  Accessible surface: 610.845  Positive charged surface: 374.869  Negative charged surface: 235.976  Volume: 328.375
  Hydrophobic surface: 404.036  Hydrophilic surface: 206.809
 
 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.