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ACROSORGANICS-ZINC00388672

 MMsINC code: MMs00007100
Type: Neutral
Formula: C6H11N2+
SMILES:   [n+]1(ccn(c1)CC)C
InChI:   InChI=1/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: -0.07994  SlogP: 0.9581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977619  Sterimol/B1: 2.12908  Sterimol/B2: 2.82256  Sterimol/B3: 3.43833
  Sterimol/B4: 4.26641  Sterimol/L: 10.1786 
 
 Surface and Volume Properties
  Accessible surface: 311.761  Positive charged surface: 288.437  Negative charged surface: 23.3246  Volume: 128
  Hydrophobic surface: 202.709  Hydrophilic surface: 109.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.