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ASINEX-ZINC03832643

 MMsINC code: MMs00290341
Type: Neutral
Formula: C9H11NO
SMILES:   O=C1NC2=C(CCCC2)C=C1
InChI:   InChI=1/C9H11NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h5-6H,1-4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.6284  SlogP: 1.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826035  Sterimol/B1: 2.56443  Sterimol/B2: 2.8909  Sterimol/B3: 2.98808
  Sterimol/B4: 5.23042  Sterimol/L: 10.0383 
 
 Surface and Volume Properties
  Accessible surface: 326.125  Positive charged surface: 213.967  Negative charged surface: 112.158  Volume: 150.75
  Hydrophobic surface: 254.614  Hydrophilic surface: 71.511
 
 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: no related molecules available.