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CHEMBLOCK-ZINC01430584

 MMsINC code: MMs00523592
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1cc(Cl)cc(CNc2cc3c([nH]nc3)cc2)c1O
InChI:   InChI=1/C14H11Cl2N3O/c15-10-3-9(14(20)12(16)5-10)6-17-11-1-2-13-8(4-11)7-18-19-13/h1-5,7,17,20H,6H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -4.33859  SlogP: 4.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928501  Sterimol/B1: 2.65372  Sterimol/B2: 3.7725  Sterimol/B3: 5.12032
  Sterimol/B4: 5.374  Sterimol/L: 15.2585 
 
 Surface and Volume Properties
  Accessible surface: 510.829  Positive charged surface: 243.851  Negative charged surface: 261.168  Volume: 264.125
  Hydrophobic surface: 398.189  Hydrophilic surface: 112.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.