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CHEMDIV-ZINC06941333

 MMsINC code: MMs01066227
Type: Neutral
Formula: C19H23ClN6
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)N2CC(CC(C2)C)C)ccc1
InChI:   InChI=1/C19H23ClN6/c1-12-7-13(2)11-26(10-12)19-23-17(16-9-21-25(3)18(16)24-19)22-15-6-4-5-14(20)8-15/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,22,23,24)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.888 g/mol  logS: -5.58168  SlogP: 4.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736315  Sterimol/B1: 2.40975  Sterimol/B2: 3.99094  Sterimol/B3: 6.23665
  Sterimol/B4: 7.76425  Sterimol/L: 14.5595 
 
 Surface and Volume Properties
  Accessible surface: 607.006  Positive charged surface: 411.76  Negative charged surface: 189.998  Volume: 352.125
  Hydrophobic surface: 509.838  Hydrophilic surface: 97.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.