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PUBCHEM-ZINC02797737

 MMsINC code: MMs02929443
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1cc(ccc1)Cn1ncc(NC(=O)c2noc(c2)-c2ccc(cc2)C)c1
InChI:   InChI=1/C21H17ClN4O2/c1-14-5-7-16(8-6-14)20-10-19(25-28-20)21(27)24-18-11-23-26(13-18)12-15-3-2-4-17(22)9-15/h2-11,13H,12H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=99.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.85548  SlogP: 5.06692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299032  Sterimol/B1: 3.35531  Sterimol/B2: 4.02487  Sterimol/B3: 4.658
  Sterimol/B4: 5.24746  Sterimol/L: 21.5451 
 
 Surface and Volume Properties
  Accessible surface: 676.527  Positive charged surface: 357.544  Negative charged surface: 318.983  Volume: 359.375
  Hydrophobic surface: 565.21  Hydrophilic surface: 111.317
 
 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.