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PUBCHEM-ZINC05116842

 MMsINC code: MMs03204503
Type: Neutral
Formula: C5H10N4
SMILES:   [nH]1c(cnc1N)CCN
InChI:   InChI=1/C5H10N4/c6-2-1-4-3-8-5(7)9-4/h3H,1-2,6H2,(H3,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.43377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.163 g/mol  logS: -0.19103  SlogP: -0.50693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075078  Sterimol/B1: 2.40882  Sterimol/B2: 2.64029  Sterimol/B3: 2.89329
  Sterimol/B4: 4.34553  Sterimol/L: 11.1077 
 
 Surface and Volume Properties
  Accessible surface: 322.507  Positive charged surface: 271.833  Negative charged surface: 50.6742  Volume: 125.875
  Hydrophobic surface: 122.65  Hydrophilic surface: 199.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03204504
PUBCHEM-ZINC05116842