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ASINEX-ZINC00108576

MMsINC code: MMs00076259

Type: Neutral
Formula: C16H15N3O2
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)C(C)C)ccc1
InChI:   InChI=1/C16H15N3O2/c1-10(2)15(20)18-12-6-3-5-11(9-12)16-19-14-13(21-16)7-4-8-17-14/h3-10H,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -5.76502  SlogP: 3.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146516  Sterimol/B1: 2.63447  Sterimol/B2: 3.12703  Sterimol/B3: 4.40043
  Sterimol/B4: 6.41665  Sterimol/L: 16.6036 
 
 Surface and Volume Properties
  Accessible surface: 527.099  Positive charged surface: 337.758  Negative charged surface: 189.34  Volume: 270.25
  Hydrophobic surface: 395.03  Hydrophilic surface: 132.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.