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ACROSORGANICS-ZINC02539270

 MMsINC code: MMs00014030
Type: Neutral
Formula: C6H11N3
SMILES:   n1ccn(c1)CCCN
InChI:   InChI=1/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.24191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: 0.22376  SlogP: 0.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101061  Sterimol/B1: 2.47397  Sterimol/B2: 2.77035  Sterimol/B3: 3.4421
  Sterimol/B4: 4.2641  Sterimol/L: 11.2873 
 
 Surface and Volume Properties
  Accessible surface: 329.791  Positive charged surface: 272.988  Negative charged surface: 56.8028  Volume: 134.875
  Hydrophobic surface: 223.87  Hydrophilic surface: 105.921
 
 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


MMs00014032
ACROSORGANICS-ZINC02539270


MMs00014031
ACROSORGANICS-ZINC02539270