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ASINEX-ZINC03881803

 MMsINC code: MMs00291628
Type: Neutral
Formula: C11H12N2O
SMILES:   O=C1Nc2c(cccc2)C(=C1)CNC
InChI:   InChI=1/C11H12N2O/c1-12-7-8-6-11(14)13-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.99172  SlogP: 1.2415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506391  Sterimol/B1: 2.439  Sterimol/B2: 3.16737  Sterimol/B3: 4.33274
  Sterimol/B4: 6.10707  Sterimol/L: 11.4361 
 
 Surface and Volume Properties
  Accessible surface: 390.376  Positive charged surface: 259.195  Negative charged surface: 131.18  Volume: 187.125
  Hydrophobic surface: 292.135  Hydrophilic surface: 98.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00291629
ASINEX-ZINC03881803