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PUBCHEM-ZINC06871575

 MMsINC code: MMs03885030
Type: Neutral
Formula: C11H14N4
SMILES:   [nH]1nc(N)cc1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C11H14N4/c1-15(2)9-5-3-8(4-6-9)10-7-11(12)14-13-10/h3-7H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.17565  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890635  Sterimol/B1: 2.38451  Sterimol/B2: 2.51413  Sterimol/B3: 2.82602
  Sterimol/B4: 4.64982  Sterimol/L: 14.4452 
 
 Surface and Volume Properties
  Accessible surface: 420.881  Positive charged surface: 301.444  Negative charged surface: 119.437  Volume: 205.875
  Hydrophobic surface: 280.535  Hydrophilic surface: 140.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.