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CHEMDIV-ZINC06738747

 MMsINC code: MMs01007070
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccc(cc1)-c1noc2ncnc(Nc3ccccc3CC)c12
InChI:   InChI=1/C19H15ClN4O/c1-2-12-5-3-4-6-15(12)23-18-16-17(13-7-9-14(20)10-8-13)24-25-19(16)22-11-21-18/h3-11H,2H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -7.28201  SlogP: 5.24417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120954  Sterimol/B1: 1.969  Sterimol/B2: 3.54358  Sterimol/B3: 5.10791
  Sterimol/B4: 8.62304  Sterimol/L: 13.3301 
 
 Surface and Volume Properties
  Accessible surface: 540.295  Positive charged surface: 267.185  Negative charged surface: 267.966  Volume: 316.375
  Hydrophobic surface: 418.083  Hydrophilic surface: 122.212
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.