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PUBCHEM-ZINC00403991

 MMsINC code: MMs02676579
Type: Neutral
Formula: C6H10N2
SMILES:   n1ccn(c1)CCC
InChI:   InChI=1/C6H10N2/c1-2-4-8-5-3-7-6-8/h3,5-6H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.43079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.41209  SlogP: 1.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101115  Sterimol/B1: 2.56363  Sterimol/B2: 2.96142  Sterimol/B3: 3.28342
  Sterimol/B4: 3.9133  Sterimol/L: 10.2949 
 
 Surface and Volume Properties
  Accessible surface: 303.804  Positive charged surface: 237.636  Negative charged surface: 66.1673  Volume: 124
  Hydrophobic surface: 242.983  Hydrophilic surface: 60.821
 
 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.