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ASINEX-ZINC02558620

 MMsINC code: MMs00274784
Type: Neutral
Formula: C8H12N2
SMILES:   n1ccc(cc1)CCNC
InChI:   InChI=1/C8H12N2/c1-9-5-2-8-3-6-10-7-4-8/h3-4,6-7,9H,2,5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.198 g/mol  logS: 0.07129  SlogP: 0.84347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946937  Sterimol/B1: 2.15376  Sterimol/B2: 3.47617  Sterimol/B3: 3.74507
  Sterimol/B4: 3.76043  Sterimol/L: 11.6514 
 
 Surface and Volume Properties
  Accessible surface: 348.298  Positive charged surface: 287.222  Negative charged surface: 61.0765  Volume: 151.5
  Hydrophobic surface: 304.856  Hydrophilic surface: 43.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00274785
ASINEX-ZINC02558620