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CHEMBRIDGE-ZINC00085401

 MMsINC code: MMs00586920
Type: Neutral
Formula: C14H15N3O3
SMILES:   o1nc(nc1C1CCCCC1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H15N3O3/c18-17(19)12-8-4-7-11(9-12)13-15-14(20-16-13)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0504 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: 0.0524263  Sterimol/B1: 2.528  Sterimol/B2: 3.62231  Sterimol/B3: 3.62603
  Sterimol/B4: 6.3441  Sterimol/L: 16.7371 
 
 Surface and Volume Properties
  Accessible surface: 498.595  Positive charged surface: 275.163  Negative charged surface: 223.432  Volume: 249.5
  Hydrophobic surface: 371.07  Hydrophilic surface: 127.525
 
 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.