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KEYORGANICS-ZINC02571286

 MMsINC code: MMs02110915
Type: Neutral
Formula: C6H10N2
SMILES:   n1(cccc1)CCN
InChI:   InChI=1/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.73031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: 0.58653  SlogP: 0.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098334  Sterimol/B1: 2.43563  Sterimol/B2: 2.95573  Sterimol/B3: 3.03216
  Sterimol/B4: 4.27414  Sterimol/L: 10.0936 
 
 Surface and Volume Properties
  Accessible surface: 306.715  Positive charged surface: 212.883  Negative charged surface: 93.8321  Volume: 123.5
  Hydrophobic surface: 207.513  Hydrophilic surface: 99.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02110916
KEYORGANICS-ZINC02571286