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CHEMBLOCK-ZINC04689451

 MMsINC code: MMs00569378
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C(C)c1ccc(cc1)-c1nn(nn1)Cc1ccc(cc1)C
InChI:   InChI=1/C17H16N4O/c1-12-3-5-14(6-4-12)11-21-19-17(18-20-21)16-9-7-15(8-10-16)13(2)22/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.46922  SlogP: 3.16582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645335  Sterimol/B1: 2.45724  Sterimol/B2: 2.49574  Sterimol/B3: 5.09163
  Sterimol/B4: 6.70504  Sterimol/L: 17.2297 
 
 Surface and Volume Properties
  Accessible surface: 564.22  Positive charged surface: 308.014  Negative charged surface: 256.206  Volume: 286
  Hydrophobic surface: 452.758  Hydrophilic surface: 111.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.