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PUBCHEM-ZINC05012662

 MMsINC code: MMs03189446
Type: Neutral
Formula: C10H12N4
SMILES:   [nH]1ncc2c1c(\N=C\N(C)C)ccc2
InChI:   InChI=1/C10H12N4/c1-14(2)7-11-9-5-3-4-8-6-12-13-10(8)9/h3-7H,1-2H3,(H,12,13)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -1.75475  SlogP: 1.7843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535913  Sterimol/B1: 2.27926  Sterimol/B2: 3.17851  Sterimol/B3: 4.15152
  Sterimol/B4: 5.69167  Sterimol/L: 12.8147 
 
 Surface and Volume Properties
  Accessible surface: 411.673  Positive charged surface: 319.244  Negative charged surface: 86.5582  Volume: 191.375
  Hydrophobic surface: 342.32  Hydrophilic surface: 69.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.