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PUBCHEM-ZINC05212308

 MMsINC code: MMs03224554
Type: Neutral
Formula: C9H14N4
SMILES:   n1c(cc(nc1\N=C\N(C)C)C)C
InChI:   InChI=1/C9H14N4/c1-7-5-8(2)12-9(11-7)10-6-13(3)4/h5-6H,1-4H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.65192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -1.60341  SlogP: 1.31484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233342  Sterimol/B1: 2.06556  Sterimol/B2: 2.51217  Sterimol/B3: 2.51375
  Sterimol/B4: 7.23196  Sterimol/L: 12.2897 
 
 Surface and Volume Properties
  Accessible surface: 424.072  Positive charged surface: 340.83  Negative charged surface: 83.2429  Volume: 191.875
  Hydrophobic surface: 371.699  Hydrophilic surface: 52.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.