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ACROSORGANICS-ZINC01555530

 MMsINC code: MMs00009169
Type: Neutral
Formula: C4H13N3
SMILES:   N(CCN)CCN
InChI:   InChI=1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.00586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.169 g/mol  logS: 1.2598  SlogP: -1.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559655  Sterimol/B1: 2.23219  Sterimol/B2: 2.52482  Sterimol/B3: 2.66476
  Sterimol/B4: 3.14735  Sterimol/L: 11.5861 
 
 Surface and Volume Properties
  Accessible surface: 315.956  Positive charged surface: 281.948  Negative charged surface: 34.0085  Volume: 119.25
  Hydrophobic surface: 162.337  Hydrophilic surface: 153.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00009170
ACROSORGANICS-ZINC01555530


MMs00009171
ACROSORGANICS-ZINC01555530