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ASINEX-ZINC00156110

 MMsINC code: MMs00083135
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C(Nc1ccccc1)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C17H16N4O/c1-13-12-16(21(20-13)15-10-6-3-7-11-15)19-17(22)18-14-8-4-2-5-9-14/h2-12H,1H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -4.03061  SlogP: 3.82472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032237  Sterimol/B1: 1.969  Sterimol/B2: 2.74996  Sterimol/B3: 3.01263
  Sterimol/B4: 9.60293  Sterimol/L: 16.2302 
 
 Surface and Volume Properties
  Accessible surface: 555.154  Positive charged surface: 307.849  Negative charged surface: 247.305  Volume: 286.375
  Hydrophobic surface: 497.391  Hydrophilic surface: 57.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.