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IFLAB-ZINC04170047

 MMsINC code: MMs02024939
Type: Neutral
Formula: C21H20ClN5O2
SMILES:   Clc1ccccc1Cn1c2c(nc1NC(C)c1ccccc1)N(C)C(=O)NC2=O
InChI:   InChI=1/C21H20ClN5O2/c1-13(14-8-4-3-5-9-14)23-20-24-18-17(19(28)25-21(29)26(18)2)27(20)12-15-10-6-7-11-16(15)22/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,28,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.877 g/mol  logS: -5.78982  SlogP: 4.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119841  Sterimol/B1: 2.07051  Sterimol/B2: 5.97229  Sterimol/B3: 6.15747
  Sterimol/B4: 6.76482  Sterimol/L: 15.1178 
 
 Surface and Volume Properties
  Accessible surface: 628.327  Positive charged surface: 381.057  Negative charged surface: 247.27  Volume: 373
  Hydrophobic surface: 470.866  Hydrophilic surface: 157.461
 
 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.