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NCID-ZINC01761614

 MMsINC code: MMs02367602
Type: Neutral
Formula: C10H13NO
SMILES:   O=C1NC2=C(CCCCC2)C=C1
InChI:   InChI=1/C10H13NO/c12-10-7-6-8-4-2-1-3-5-9(8)11-10/h6-7H,1-5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -2.14362  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139739  Sterimol/B1: 2.57931  Sterimol/B2: 2.95252  Sterimol/B3: 3.02763
  Sterimol/B4: 5.36621  Sterimol/L: 10.3688 
 
 Surface and Volume Properties
  Accessible surface: 345.187  Positive charged surface: 225.041  Negative charged surface: 120.145  Volume: 167
  Hydrophobic surface: 272.938  Hydrophilic surface: 72.249
 
 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.