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PUBCHEM-ZINC05133670

 MMsINC code: MMs03208592
Type: Neutral
Formula: C6H15N3
SMILES:   NC1(N)CCCCC1N
InChI:   InChI=1/C6H15N3/c7-5-3-1-2-4-6(5,8)9/h5H,1-4,7-9H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.18786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.207 g/mol  logS: 0.3235  SlogP: -0.4986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323018  Sterimol/B1: 2.90221  Sterimol/B2: 3.30753  Sterimol/B3: 3.69639
  Sterimol/B4: 4.56434  Sterimol/L: 8.3803 
 
 Surface and Volume Properties
  Accessible surface: 307.001  Positive charged surface: 243.843  Negative charged surface: 63.1573  Volume: 139.375
  Hydrophobic surface: 168.963  Hydrophilic surface: 138.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03208593
PUBCHEM-ZINC05133670