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PUBCHEM-ZINC05930472

 MMsINC code: MMs03449152
Type: Neutral
Formula: C10H12N4
SMILES:   n1n(nc(C)c1C)-c1ccccc1N
InChI:   InChI=1/C10H12N4/c1-7-8(2)13-14(12-7)10-6-4-3-5-9(10)11/h3-6H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -1.40671  SlogP: 1.46634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602076  Sterimol/B1: 2.39135  Sterimol/B2: 2.83399  Sterimol/B3: 3.96729
  Sterimol/B4: 5.19449  Sterimol/L: 12.2593 
 
 Surface and Volume Properties
  Accessible surface: 408.026  Positive charged surface: 253.896  Negative charged surface: 154.13  Volume: 189
  Hydrophobic surface: 338.232  Hydrophilic surface: 69.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.