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COMGENEX-ZINC06688239

 MMsINC code: MMs01183123
Type: Neutral
Formula: C21H22N7O-
SMILES:   O=C(N(Cc1cccnc1)Cc1n(nc(c1)C)C)c1ccc(nc1)N1NC=C[CH-]1
InChI:   InChI=1/C21H22N7O/c1-16-11-19(26(2)25-16)15-27(14-17-5-3-8-22-12-17)21(29)18-6-7-20(23-13-18)28-10-4-9-24-28/h3-13,24H,14-15H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.455 g/mol  logS: -1.34287  SlogP: 3.25321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725984  Sterimol/B1: 2.15866  Sterimol/B2: 2.95072  Sterimol/B3: 4.40795
  Sterimol/B4: 11.2801  Sterimol/L: 16.5524 
 
 Surface and Volume Properties
  Accessible surface: 650.269  Positive charged surface: 392.877  Negative charged surface: 257.392  Volume: 374.75
  Hydrophobic surface: 489.665  Hydrophilic surface: 160.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  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.