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NCID-ZINC01565750

 MMsINC code: MMs02227232
Type: Neutral
Formula: C10H10N2
SMILES:   n1cc2c(cccc2)c(C)c1N
InChI:   InChI=1/C10H10N2/c1-7-9-5-3-2-4-8(9)6-12-10(7)11/h2-6H,1H3,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.19723  SlogP: 2.12542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134442  Sterimol/B1: 2.10324  Sterimol/B2: 2.23087  Sterimol/B3: 2.5121
  Sterimol/B4: 6.27489  Sterimol/L: 10.7751 
 
 Surface and Volume Properties
  Accessible surface: 344.835  Positive charged surface: 216.586  Negative charged surface: 117.628  Volume: 161.25
  Hydrophobic surface: 263.775  Hydrophilic surface: 81.06
 
 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


MMs02227233
NCID-ZINC01565750