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CHEMDIV-ZINC00202058

 MMsINC code: MMs00838717
Type: Neutral
Formula: C12H15N3O
SMILES:   OC(C)(C)c1nc(nn1-c1ccccc1)C
InChI:   InChI=1/C12H15N3O/c1-9-13-11(12(2,3)16)15(14-9)10-7-5-4-6-8-10/h4-8,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -1.9508  SlogP: 2.11462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163498  Sterimol/B1: 2.48222  Sterimol/B2: 2.86431  Sterimol/B3: 4.10648
  Sterimol/B4: 7.41438  Sterimol/L: 12.2655 
 
 Surface and Volume Properties
  Accessible surface: 436.205  Positive charged surface: 266.861  Negative charged surface: 169.345  Volume: 219.25
  Hydrophobic surface: 345.614  Hydrophilic surface: 90.591
 
 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.