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PUBCHEM-ZINC03705751

 MMsINC code: MMs03051492
Type: Neutral
Formula: C8H12N4
SMILES:   n1c(c2CCNc2nc1N)CC
InChI:   InChI=1/C8H12N4/c1-2-6-5-3-4-10-7(5)12-8(9)11-6/h2-4H2,1H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.41711  SlogP: 0.58914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111185  Sterimol/B1: 2.09442  Sterimol/B2: 2.49144  Sterimol/B3: 3.41439
  Sterimol/B4: 7.58713  Sterimol/L: 9.4887 
 
 Surface and Volume Properties
  Accessible surface: 360.611  Positive charged surface: 283.183  Negative charged surface: 77.4281  Volume: 162
  Hydrophobic surface: 175.163  Hydrophilic surface: 185.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.