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MAYBRIDGE-ZINC01046777

 MMsINC code: MMs02156566
Type: Neutral
Formula: C19H13ClN4O2
SMILES:   Clc1ccc(cc1)-c1oc(C)c(c1)C(=O)\C(=C/Nc1ncccn1)\C#N
InChI:   InChI=1/C19H13ClN4O2/c1-12-16(9-17(26-12)13-3-5-15(20)6-4-13)18(25)14(10-21)11-24-19-22-7-2-8-23-19/h2-9,11H,1H3,(H,22,23,24)/b14-11+

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Potential Energy
Epot(MMFF94)=74.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.792 g/mol  logS: -6.48623  SlogP: 4.4007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00184527  Sterimol/B1: 2.0556  Sterimol/B2: 2.09908  Sterimol/B3: 2.51214
  Sterimol/B4: 8.9254  Sterimol/L: 19.9975 
 
 Surface and Volume Properties
  Accessible surface: 617.596  Positive charged surface: 321.685  Negative charged surface: 295.911  Volume: 329.875
  Hydrophobic surface: 486.877  Hydrophilic surface: 130.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.