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NIH-ZINC06530938

 MMsINC code: MMs02539689
Type: Tautomer
Formula: C16H17N3O2
SMILES:   OC=1CC(CC(=O)C=1\C=N\c1cc2c([nH]nc2)cc1)(C)C
InChI:   InChI=1/C16H17N3O2/c1-16(2)6-14(20)12(15(21)7-16)9-17-11-3-4-13-10(5-11)8-18-19-13/h3-5,8-9,20H,6-7H2,1-2H3,(H,18,19)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.49017  SlogP: 3.4664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491548  Sterimol/B1: 3.34033  Sterimol/B2: 3.64268  Sterimol/B3: 3.82782
  Sterimol/B4: 4.49357  Sterimol/L: 16.4115 
 
 Surface and Volume Properties
  Accessible surface: 511.156  Positive charged surface: 323.556  Negative charged surface: 182.668  Volume: 274
  Hydrophobic surface: 334.455  Hydrophilic surface: 176.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02539688
NIH-ZINC06530938