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ENAMINE-ZINC02649395

 MMsINC code: MMs01274295
Type: Neutral
Formula: C21H18ClN3O4
SMILES:   Clc1n(nc(C)c1\C=C\C(OCc1ccc([N+](=O)[O-])cc1)=O)Cc1ccccc1
InChI:   InChI=1/C21H18ClN3O4/c1-15-19(21(22)24(23-15)13-16-5-3-2-4-6-16)11-12-20(26)29-14-17-7-9-18(10-8-17)25(27)28/h2-12H,13-14H2,1H3/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -6.28745  SlogP: 5.09082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675356  Sterimol/B1: 2.42232  Sterimol/B2: 2.45701  Sterimol/B3: 5.70494
  Sterimol/B4: 9.69633  Sterimol/L: 17.9304 
 
 Surface and Volume Properties
  Accessible surface: 692.222  Positive charged surface: 342.379  Negative charged surface: 349.844  Volume: 373.75
  Hydrophobic surface: 541.314  Hydrophilic surface: 150.908
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.