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ENAMINE-ZINC03888779

 MMsINC code: MMs01529823
Type: Neutral
Formula: C12H16N4
SMILES:   n1n(Cc2ccc(N(C)C)cc2)c(N)cc1
InChI:   InChI=1/C12H16N4/c1-15(2)11-5-3-10(4-6-11)9-16-12(13)7-8-14-16/h3-8H,9,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.288 g/mol  logS: -1.44238  SlogP: 1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103506  Sterimol/B1: 2.74828  Sterimol/B2: 3.03684  Sterimol/B3: 4.08835
  Sterimol/B4: 4.95484  Sterimol/L: 13.0316 
 
 Surface and Volume Properties
  Accessible surface: 447.802  Positive charged surface: 341.285  Negative charged surface: 106.517  Volume: 227
  Hydrophobic surface: 375.106  Hydrophilic surface: 72.696
 
 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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Ions/Tautomers related molecules: no related molecules available.