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NCID-ZINC01767257

 MMsINC code: MMs02370120
Type: Neutral
Formula: C7H17N3
SMILES:   N1CCNCC1CCCN
InChI:   InChI=1/C7H17N3/c8-3-1-2-7-6-9-4-5-10-7/h7,9-10H,1-6,8H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: 0.63184  SlogP: -0.7133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093188  Sterimol/B1: 2.62263  Sterimol/B2: 3.09935  Sterimol/B3: 3.48515
  Sterimol/B4: 4.08796  Sterimol/L: 12.25 
 
 Surface and Volume Properties
  Accessible surface: 358.924  Positive charged surface: 326.261  Negative charged surface: 32.663  Volume: 159.25
  Hydrophobic surface: 247.015  Hydrophilic surface: 111.909
 
 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


MMs02370122
NCID-ZINC01767257


MMs02370121
NCID-ZINC01767257