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CHEMBRIDGE-ZINC02839660

 MMsINC code: MMs00724023
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1nc(nc1CCCOc1ccccc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H15N3O4/c21-20(22)14-7-4-6-13(12-14)17-18-16(24-19-17)10-5-11-23-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -6.05548  SlogP: 3.65637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383567  Sterimol/B1: 3.36358  Sterimol/B2: 3.76033  Sterimol/B3: 3.76861
  Sterimol/B4: 4.35823  Sterimol/L: 20.8678 
 
 Surface and Volume Properties
  Accessible surface: 599.142  Positive charged surface: 304.248  Negative charged surface: 294.894  Volume: 296.125
  Hydrophobic surface: 462.492  Hydrophilic surface: 136.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.