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IFLAB-ZINC04323013

MMsINC code: MMs02041188

Type: Neutral
Formula: C21H21ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)Nc2cc(C)c(cc2)C)ccc1OC
InChI:   InChI=1/C21H21ClN6O/c1-12-5-6-14(9-13(12)2)25-21-26-19(16-11-23-28(3)20(16)27-21)24-15-7-8-18(29-4)17(22)10-15/h5-11H,1-4H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.893 g/mol  logS: -7.11512  SlogP: 5.48854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415957  Sterimol/B1: 3.3096  Sterimol/B2: 4.00155  Sterimol/B3: 4.35575
  Sterimol/B4: 8.28325  Sterimol/L: 17.9514 
 
 Surface and Volume Properties
  Accessible surface: 678.718  Positive charged surface: 455.237  Negative charged surface: 217.51  Volume: 380.375
  Hydrophobic surface: 605.064  Hydrophilic surface: 73.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.