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NCID-ZINC01754489

 MMsINC code: MMs02363905
Type: Neutral
Formula: C10H7NO2
SMILES:   O=C1c2c(cccc2N)C(=O)C=C1
InChI:   InChI=1/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.171 g/mol  logS: -2.37024  SlogP: 1.204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00668207  Sterimol/B1: 2.12061  Sterimol/B2: 2.23524  Sterimol/B3: 2.85755
  Sterimol/B4: 5.95929  Sterimol/L: 10.1893 
 
 Surface and Volume Properties
  Accessible surface: 342.14  Positive charged surface: 183.688  Negative charged surface: 158.451  Volume: 157.625
  Hydrophobic surface: 213.329  Hydrophilic surface: 128.811
 
 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.