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IFLAB-ZINC04479130

 MMsINC code: MMs02052609
Type: Neutral
Formula: C21H18ClN5O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)NCc2ccc(cc2)C)C3=O)ccc1
InChI:   InChI=1/C21H18ClN5O2/c1-14-5-7-15(8-6-14)10-23-19(28)12-26-13-24-20-18(21(26)29)11-25-27(20)17-4-2-3-16(22)9-17/h2-9,11,13H,10,12H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=80.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.861 g/mol  logS: -5.59559  SlogP: 3.53252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198119  Sterimol/B1: 3.11716  Sterimol/B2: 3.72325  Sterimol/B3: 5.54113
  Sterimol/B4: 5.74723  Sterimol/L: 21.8564 
 
 Surface and Volume Properties
  Accessible surface: 698.476  Positive charged surface: 382.459  Negative charged surface: 316.017  Volume: 371.75
  Hydrophobic surface: 569.99  Hydrophilic surface: 128.486
 
 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.