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NCID-ZINC05066700

 MMsINC code: MMs02436771
Type: Neutral
Formula: C20H10ClN3O5
SMILES:   Clc1cc([N+](=O)[O-])ccc1N=Nc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1
InChI:   InChI=1/C20H10ClN3O5/c21-13-9-10(24(28)29)5-6-14(13)22-23-15-7-8-16(25)18-17(15)19(26)11-3-1-2-4-12(11)20(18)27/h1-9,25H/b23-22+

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Potential Energy
Epot(MMFF94)=117.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.769 g/mol  logS: -6.94037  SlogP: 5.1446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00102928  Sterimol/B1: 2.11148  Sterimol/B2: 2.19502  Sterimol/B3: 2.56298
  Sterimol/B4: 9.49933  Sterimol/L: 17.4878 
 
 Surface and Volume Properties
  Accessible surface: 607.416  Positive charged surface: 257.899  Negative charged surface: 349.517  Volume: 332.125
  Hydrophobic surface: 428.3  Hydrophilic surface: 179.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.