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ACROSORGANICS-ZINC01532560

 MMsINC code: MMs00009040
Type: Tautomer
Formula: C5H14N4
SMILES:   N(CCCCN)C(N)=N
InChI:   InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.195 g/mol  logS: -0.00598  SlogP: -0.79163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363936  Sterimol/B1: 2.40227  Sterimol/B2: 2.46757  Sterimol/B3: 2.78646
  Sterimol/B4: 3.58841  Sterimol/L: 12.4614 
 
 Surface and Volume Properties
  Accessible surface: 348.615  Positive charged surface: 283.292  Negative charged surface: 65.3236  Volume: 142.375
  Hydrophobic surface: 135.656  Hydrophilic surface: 212.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs00009039
ACROSORGANICS-ZINC01532560