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PUBCHEM-ZINC05293052

 MMsINC code: MMs03234169
Type: Neutral
Formula: C14H18N4
SMILES:   [nH]1nc(C(C)(C)C)c(n1)\C=N\Cc1ccccc1
InChI:   InChI=1/C14H18N4/c1-14(2,3)13-12(16-18-17-13)10-15-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,17,18)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -2.28158  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111247  Sterimol/B1: 2.42195  Sterimol/B2: 3.41411  Sterimol/B3: 4.72145
  Sterimol/B4: 5.57806  Sterimol/L: 14.239 
 
 Surface and Volume Properties
  Accessible surface: 500.368  Positive charged surface: 309.943  Negative charged surface: 190.425  Volume: 252.625
  Hydrophobic surface: 335.505  Hydrophilic surface: 164.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.