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PUBCHEM-ZINC05285343

 MMsINC code: MMs03233061
Type: Neutral
Formula: C7H11IN2
SMILES:   Ic1n(C)c(nc1)CCC
InChI:   InChI=1/C7H11IN2/c1-3-4-7-9-5-6(8)10(7)2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.34583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.083 g/mol  logS: -1.89517  SlogP: 2.33637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956736  Sterimol/B1: 2.83147  Sterimol/B2: 3.07227  Sterimol/B3: 3.68287
  Sterimol/B4: 4.04132  Sterimol/L: 12.134 
 
 Surface and Volume Properties
  Accessible surface: 369.23  Positive charged surface: 224.949  Negative charged surface: 144.281  Volume: 172.875
  Hydrophobic surface: 330.23  Hydrophilic surface: 39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.