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NCID-ZINC04720668

 MMsINC code: MMs02396551
Type: Neutral
Formula: C15H15N5O4
SMILES:   o1cccc1CNc1nc(nc(C)c1[N+](=O)[O-])NCc1occc1
InChI:   InChI=1/C15H15N5O4/c1-10-13(20(21)22)14(16-8-11-4-2-6-23-11)19-15(18-10)17-9-12-5-3-7-24-12/h2-7H,8-9H2,1H3,(H2,16,17,18,19)

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Potential Energy
Epot(MMFF94)=28.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.316 g/mol  logS: -4.93622  SlogP: 3.63622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465633  Sterimol/B1: 1.969  Sterimol/B2: 3.08183  Sterimol/B3: 3.43879
  Sterimol/B4: 8.62748  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 601.35  Positive charged surface: 315.883  Negative charged surface: 285.467  Volume: 292.25
  Hydrophobic surface: 434.796  Hydrophilic surface: 166.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.