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PUBCHEM-ZINC05162993

 MMsINC code: MMs03218535
Type: Neutral
Formula: C8H12N4
SMILES:   n1c(N)ccnc1N1CCCC1
InChI:   InChI=1/C8H12N4/c9-7-3-4-10-8(11-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.40141  SlogP: 0.659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620124  Sterimol/B1: 2.54081  Sterimol/B2: 3.39275  Sterimol/B3: 3.44179
  Sterimol/B4: 4.59886  Sterimol/L: 11.1935 
 
 Surface and Volume Properties
  Accessible surface: 362.369  Positive charged surface: 298.308  Negative charged surface: 64.0607  Volume: 163.125
  Hydrophobic surface: 247.227  Hydrophilic surface: 115.142
 
 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.