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PUBCHEM-ZINC04132286

 MMsINC code: MMs03093489
Type: Neutral
Formula: C14H15N3O3
SMILES:   OC1CCCN(C1)c1c2c(nccc2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H15N3O3/c18-10-3-2-8-16(9-10)12-5-6-13(17(19)20)14-11(12)4-1-7-15-14/h1,4-7,10,18H,2-3,8-9H2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -3.0409  SlogP: 2.1041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119124  Sterimol/B1: 2.55626  Sterimol/B2: 3.86205  Sterimol/B3: 3.93479
  Sterimol/B4: 7.60868  Sterimol/L: 13.42 
 
 Surface and Volume Properties
  Accessible surface: 467.167  Positive charged surface: 295.166  Negative charged surface: 167.829  Volume: 247.75
  Hydrophobic surface: 319.353  Hydrophilic surface: 147.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.