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ASINEX-ZINC01420691

 MMsINC code: MMs00254062
Type: Neutral
Formula: C7H7NO2
SMILES:   OC(=O)c1ccncc1C
InChI:   InChI=1/C7H7NO2/c1-5-4-8-3-2-6(5)7(9)10/h2-4H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.25661  SlogP: 1.08822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306937  Sterimol/B1: 2.10657  Sterimol/B2: 2.13297  Sterimol/B3: 2.50751
  Sterimol/B4: 6.45733  Sterimol/L: 9.13621 
 
 Surface and Volume Properties
  Accessible surface: 301.011  Positive charged surface: 206.952  Negative charged surface: 94.0589  Volume: 128.5
  Hydrophobic surface: 200.398  Hydrophilic surface: 100.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00254063
ASINEX-ZINC01420691