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OTAVA-ZINC01916584

 MMsINC code: MMs02566648
Type: Neutral
Formula: C21H16Cl2N4O
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(Cl)cc2)/C(=N/Nc2nc(cc(n2)C)C)/C=1
InChI:   InChI=1/C21H16Cl2N4O/c1-12-9-13(2)25-21(24-12)27-26-18-11-20(14-3-5-15(22)6-4-14)28-19-8-7-16(23)10-17(18)19/h3-11H,1-2H3,(H,24,25,27)/b26-18+

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Potential Energy
Epot(MMFF94)=90.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.292 g/mol  logS: -7.76437  SlogP: 5.64994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763136  Sterimol/B1: 2.5232  Sterimol/B2: 2.7427  Sterimol/B3: 6.48092
  Sterimol/B4: 8.50211  Sterimol/L: 16.533 
 
 Surface and Volume Properties
  Accessible surface: 684.318  Positive charged surface: 326.041  Negative charged surface: 358.277  Volume: 367.375
  Hydrophobic surface: 626.555  Hydrophilic surface: 57.763
 
 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.