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ASINEX-ZINC00835818

 MMsINC code: MMs00186632
Type: Neutral
Formula: C25H17ClN2O4
SMILES:   Clc1ccc([N+](=O)[O-])cc1N1C(=O)C2C(C3c4c(cccc4)C2(c2c3cccc2)
C)C1=O
InChI:   InChI=1/C25H17ClN2O4/c1-25-16-8-4-2-6-14(16)20(15-7-3-5-9-17(15)25)21-22(25)24(30)27(23(21)29)19-12-13(28(31)32)10-11-18(19)26/h2-12,20-22H,1H3/t20-,21-,22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.874 g/mol  logS: -7.22249  SlogP: 4.8189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172619  Sterimol/B1: 1.969  Sterimol/B2: 5.32205  Sterimol/B3: 6.03428
  Sterimol/B4: 6.88967  Sterimol/L: 15.9571 
 
 Surface and Volume Properties
  Accessible surface: 640.193  Positive charged surface: 270.878  Negative charged surface: 369.315  Volume: 383.375
  Hydrophobic surface: 487.432  Hydrophilic surface: 152.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.