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PUBCHEM-ZINC06188044

 MMsINC code: MMs03589277
Type: Neutral
Formula: C8H15N3
SMILES:   n1ccn(CCCCN)c1C
InChI:   InChI=1/C8H15N3/c1-8-10-5-7-11(8)6-3-2-4-9/h5,7H,2-4,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.52594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: 0.0297  SlogP: 1.19682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088085  Sterimol/B1: 2.10175  Sterimol/B2: 2.67499  Sterimol/B3: 3.10621
  Sterimol/B4: 6.12898  Sterimol/L: 12.3701 
 
 Surface and Volume Properties
  Accessible surface: 384.246  Positive charged surface: 303.161  Negative charged surface: 81.0853  Volume: 171
  Hydrophobic surface: 282.29  Hydrophilic surface: 101.956
 
 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


MMs03589278
PUBCHEM-ZINC06188044