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PUBCHEM-ZINC05996617

 MMsINC code: MMs03480645
Type: Neutral
Formula: C8H14N4
SMILES:   n1ccc(NC)c(NC)c1NC
InChI:   InChI=1/C8H14N4/c1-9-6-4-5-12-8(11-3)7(6)10-2/h4-5,10H,1-3H3,(H2,9,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.228 g/mol  logS: 0.17262  SlogP: 1.2067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619805  Sterimol/B1: 2.48178  Sterimol/B2: 2.84951  Sterimol/B3: 4.53465
  Sterimol/B4: 5.39926  Sterimol/L: 11.9967 
 
 Surface and Volume Properties
  Accessible surface: 380.904  Positive charged surface: 355.565  Negative charged surface: 25.3394  Volume: 174.625
  Hydrophobic surface: 322.872  Hydrophilic surface: 58.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.