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KEYORGANICS-ZINC01385223

 MMsINC code: MMs02095803
Type: Neutral
Formula: C11H13N3
SMILES:   [nH]1nc(N(C)C)c(c1)-c1ccccc1
InChI:   InChI=1/C11H13N3/c1-14(2)11-10(8-12-13-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -2.48597  SlogP: 2.1427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14307  Sterimol/B1: 2.77679  Sterimol/B2: 3.14452  Sterimol/B3: 3.54945
  Sterimol/B4: 6.05489  Sterimol/L: 11.1342 
 
 Surface and Volume Properties
  Accessible surface: 395.446  Positive charged surface: 283.491  Negative charged surface: 111.955  Volume: 192.75
  Hydrophobic surface: 314.624  Hydrophilic surface: 80.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.