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NCID-ZINC04974070

 MMsINC code: MMs02422207
Type: Neutral
Formula: C9H9NO
SMILES:   O\N=C\1/CCc2c/1cccc2
InChI:   InChI=1/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,5-6H2/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.177 g/mol  logS: -1.5708  SlogP: 1.81107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317777  Sterimol/B1: 2.37848  Sterimol/B2: 2.38063  Sterimol/B3: 3.95348
  Sterimol/B4: 4.04557  Sterimol/L: 10.8026 
 
 Surface and Volume Properties
  Accessible surface: 341.743  Positive charged surface: 207.358  Negative charged surface: 134.385  Volume: 148.25
  Hydrophobic surface: 257.288  Hydrophilic surface: 84.455
 
 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.