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CHEMBRIDGE-ZINC02956222

 MMsINC code: MMs00743459
Type: Neutral
Formula: C14H15N3O3
SMILES:   o1nc(nc1C1CCCCC1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H15N3O3/c18-17(19)12-8-6-10(7-9-12)13-15-14(20-16-13)11-4-2-1-3-5-11/h6-9,11H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -5.98159  SlogP: 3.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498953  Sterimol/B1: 2.503  Sterimol/B2: 3.62198  Sterimol/B3: 3.62673
  Sterimol/B4: 5.11377  Sterimol/L: 17.1365 
 
 Surface and Volume Properties
  Accessible surface: 496.553  Positive charged surface: 275.537  Negative charged surface: 221.016  Volume: 247.625
  Hydrophobic surface: 369.753  Hydrophilic surface: 126.8
 
 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.