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IFLAB-ZINC04165744

 MMsINC code: MMs02023957
Type: Neutral
Formula: C20H16ClN5O2
SMILES:   Clc1ccccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C20H16ClN5O2/c21-17-9-5-4-6-14(17)10-22-18(27)12-25-13-23-19-16(20(25)28)11-24-26(19)15-7-2-1-3-8-15/h1-9,11,13H,10,12H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.834 g/mol  logS: -5.12167  SlogP: 3.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342012  Sterimol/B1: 2.88194  Sterimol/B2: 3.2174  Sterimol/B3: 4.1516
  Sterimol/B4: 6.98099  Sterimol/L: 20.4528 
 
 Surface and Volume Properties
  Accessible surface: 647.414  Positive charged surface: 349.608  Negative charged surface: 297.806  Volume: 353.5
  Hydrophobic surface: 528.036  Hydrophilic surface: 119.378
 
 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.