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COMGENEX-ZINC06663165

 MMsINC code: MMs01176284
Type: Neutral
Formula: C16H16N4O2
SMILES:   o1nc(cc1C)C(=O)N(Cc1[nH]ccn1)c1ccccc1C
InChI:   InChI=1/C16H16N4O2/c1-11-5-3-4-6-14(11)20(10-15-17-7-8-18-15)16(21)13-9-12(2)22-19-13/h3-9H,10H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.72595  SlogP: 3.12794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210339  Sterimol/B1: 2.22481  Sterimol/B2: 4.86587  Sterimol/B3: 5.5806
  Sterimol/B4: 5.66701  Sterimol/L: 13.7153 
 
 Surface and Volume Properties
  Accessible surface: 508.001  Positive charged surface: 317.519  Negative charged surface: 190.483  Volume: 279.5
  Hydrophobic surface: 416.16  Hydrophilic surface: 91.841
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.