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PUBCHEM-ZINC06490234

 MMsINC code: MMs03764386
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C(\C=C\c1ccc([N+](=O)[O-])cc1)c1cn(nc1C)CC
InChI:   InChI=1/C15H15N3O3/c1-3-17-10-14(11(2)16-17)15(19)9-6-12-4-7-13(8-5-12)18(20)21/h4-10H,3H2,1-2H3/b9-6+

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Potential Energy
Epot(MMFF94)=74.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.72439  SlogP: 3.28212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137161  Sterimol/B1: 2.44614  Sterimol/B2: 2.46084  Sterimol/B3: 3.57474
  Sterimol/B4: 7.12628  Sterimol/L: 16.8935 
 
 Surface and Volume Properties
  Accessible surface: 541.674  Positive charged surface: 274.44  Negative charged surface: 267.234  Volume: 270.625
  Hydrophobic surface: 380.281  Hydrophilic surface: 161.393
 
 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.