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PUBCHEM-ZINC01447603

 MMsINC code: MMs02806578
Type: Neutral
Formula: C21H19ClN4O
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)cc1
InChI:   InChI=1/C21H19ClN4O/c1-14(27)11-23-20-19-18(15-5-3-2-4-6-15)12-26(21(19)25-13-24-20)17-9-7-16(22)8-10-17/h2-10,12-14,27H,11H2,1H3,(H,23,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.863 g/mol  logS: -6.92563  SlogP: 4.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498286  Sterimol/B1: 3.08405  Sterimol/B2: 3.3979  Sterimol/B3: 3.66579
  Sterimol/B4: 8.23431  Sterimol/L: 18.5224 
 
 Surface and Volume Properties
  Accessible surface: 637.164  Positive charged surface: 368.869  Negative charged surface: 263.197  Volume: 356
  Hydrophobic surface: 513.157  Hydrophilic surface: 124.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.