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NCID-ZINC01760931

 MMsINC code: MMs02367222
Type: Neutral
Formula: C10H10N2O
SMILES:   Oc1ccccc1-c1[nH]ncc1C
InChI:   InChI=1/C10H10N2O/c1-7-6-11-12-10(7)8-4-2-3-5-9(8)13/h2-6,13H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.01462  SlogP: 2.09072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190915  Sterimol/B1: 2.17672  Sterimol/B2: 2.37558  Sterimol/B3: 4.67923
  Sterimol/B4: 4.99109  Sterimol/L: 11.395 
 
 Surface and Volume Properties
  Accessible surface: 366.024  Positive charged surface: 237.07  Negative charged surface: 128.954  Volume: 173.375
  Hydrophobic surface: 271.971  Hydrophilic surface: 94.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.