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OAKWOOD-ZINC02504555

 MMsINC code: MMs02543725
Type: Neutral
Formula: C8H12N2
SMILES:   n1c(cccc1N)CCC
InChI:   InChI=1/C8H12N2/c1-2-4-7-5-3-6-8(9)10-7/h3,5-6H,2,4H2,1H3,(H2,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: -1.18926  SlogP: 1.61627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527749  Sterimol/B1: 2.76893  Sterimol/B2: 3.22491  Sterimol/B3: 3.69355
  Sterimol/B4: 4.48607  Sterimol/L: 10.9185 
 
 Surface and Volume Properties
  Accessible surface: 345.23  Positive charged surface: 244.14  Negative charged surface: 101.091  Volume: 151.125
  Hydrophobic surface: 242.501  Hydrophilic surface: 102.729
 
 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


MMs02543726
OAKWOOD-ZINC02504555