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CHEMBRIDGE-ZINC04739315

 MMsINC code: MMs00781559
Type: Neutral
Formula: C16H15ClN4O4
SMILES:   Clc1ccc(nc1)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C16H15ClN4O4/c17-11-1-4-15(18-10-11)19-16(22)13-9-12(21(23)24)2-3-14(13)20-5-7-25-8-6-20/h1-4,9-10H,5-8H2,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.773 g/mol  logS: -4.1514  SlogP: 2.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727925  Sterimol/B1: 3.52215  Sterimol/B2: 3.64072  Sterimol/B3: 4.58471
  Sterimol/B4: 7.79202  Sterimol/L: 14.2813 
 
 Surface and Volume Properties
  Accessible surface: 575.029  Positive charged surface: 328.276  Negative charged surface: 246.753  Volume: 308.125
  Hydrophobic surface: 430.92  Hydrophilic surface: 144.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.