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CHEMBLOCK-ZINC00036301

 MMsINC code: MMs00487419
Type: Tautomer
Formula: C13H16N2O
SMILES:   O=C1NN=C(C1)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C13H16N2O/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(16)15-14-12/h3-6,9H,7-8H2,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -4.11939  SlogP: 2.10907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493285  Sterimol/B1: 3.09185  Sterimol/B2: 3.31324  Sterimol/B3: 3.3441
  Sterimol/B4: 4.10687  Sterimol/L: 15.0284 
 
 Surface and Volume Properties
  Accessible surface: 444.291  Positive charged surface: 277.652  Negative charged surface: 166.639  Volume: 225
  Hydrophobic surface: 285.516  Hydrophilic surface: 158.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00487418
CHEMBLOCK-ZINC00036301