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NCID-ZINC01619573

 MMsINC code: MMs02268024
Type: Neutral
Formula: C10H5NO2
SMILES:   o1nc2C=CC(=O)c3c2c1ccc3
InChI:   InChI=1/C10H5NO2/c12-8-5-4-7-10-6(8)2-1-3-9(10)13-11-7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.155 g/mol  logS: -2.96396  SlogP: 2.0373  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.34431e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09852  Sterimol/B3: 3.77237
  Sterimol/B4: 5.21932  Sterimol/L: 9.80112 
 
 Surface and Volume Properties
  Accessible surface: 323.34  Positive charged surface: 146.993  Negative charged surface: 170.782  Volume: 149.375
  Hydrophobic surface: 240.536  Hydrophilic surface: 82.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.