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CHEMSTAR-ZINC03163598

 MMsINC code: MMs01085172
Type: Tautomer
Formula: C11H17N3
SMILES:   N(C)(C)c1ccc(cc1)C(N(C)C)=N
InChI:   InChI=1/C11H17N3/c1-13(2)10-7-5-9(6-8-10)11(12)14(3)4/h5-8,12H,1-4H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -1.55319  SlogP: 1.63957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465432  Sterimol/B1: 2.22217  Sterimol/B2: 2.51229  Sterimol/B3: 3.27627
  Sterimol/B4: 5.50455  Sterimol/L: 13.2594 
 
 Surface and Volume Properties
  Accessible surface: 420.426  Positive charged surface: 353.065  Negative charged surface: 67.3615  Volume: 207.875
  Hydrophobic surface: 375.244  Hydrophilic surface: 45.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01085171
CHEMSTAR-ZINC03163598