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NCID-ZINC01671837

 MMsINC code: MMs02307933
Type: Ionized
Formula: C8H11N2O2+
SMILES:   Oc1ccc(NC(=O)C[NH3+])cc1
InChI:   InChI=1/C8H10N2O2/c9-5-8(12)10-6-1-3-7(11)4-2-6/h1-4,11H,5,9H2,(H,10,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.188 g/mol  logS: -0.89199  SlogP: -0.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140569  Sterimol/B1: 2.38914  Sterimol/B2: 2.50361  Sterimol/B3: 2.75984
  Sterimol/B4: 4.89173  Sterimol/L: 13.0303 
 
 Surface and Volume Properties
  Accessible surface: 367.541  Positive charged surface: 256.544  Negative charged surface: 110.997  Volume: 162.125
  Hydrophobic surface: 190.587  Hydrophilic surface: 176.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02307932
NCID-ZINC01671837