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PUBCHEM-ZINC02974752

 MMsINC code: MMs02970801
Type: Neutral
Formula: C21H19ClN4O
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)ccc1
InChI:   InChI=1/C21H19ClN4O/c1-14(27)11-23-20-19-18(15-6-3-2-4-7-15)12-26(21(19)25-13-24-20)17-9-5-8-16(22)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)=93.5698 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: 0.0562806  Sterimol/B1: 3.51781  Sterimol/B2: 3.63576  Sterimol/B3: 3.70179
  Sterimol/B4: 8.21539  Sterimol/L: 17.312 
 
 Surface and Volume Properties
  Accessible surface: 635.937  Positive charged surface: 370.182  Negative charged surface: 260.656  Volume: 357.75
  Hydrophobic surface: 512.055  Hydrophilic surface: 123.882
 
 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.