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CHEMDIV-ZINC06744776

 MMsINC code: MMs01008755
Type: Neutral
Formula: C23H17ClN4O2
SMILES:   Clc1cc(ccc1)C1N(Cc2ccncc2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H17ClN4O2/c24-16-5-3-4-15(12-16)22-19-20(17-6-1-2-7-18(17)29)26-27-21(19)23(30)28(22)13-14-8-10-25-11-9-14/h1-12,22,29H,13H2,(H,26,27)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=111.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.868 g/mol  logS: -5.18156  SlogP: 4.938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180372  Sterimol/B1: 2.63588  Sterimol/B2: 4.84195  Sterimol/B3: 6.2778
  Sterimol/B4: 6.45386  Sterimol/L: 14.9292 
 
 Surface and Volume Properties
  Accessible surface: 589.457  Positive charged surface: 349.797  Negative charged surface: 239.66  Volume: 374.875
  Hydrophobic surface: 428.817  Hydrophilic surface: 160.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.