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NCID-ZINC03954166

 MMsINC code: MMs02382204
Type: Neutral
Formula: C12H10N2O3
SMILES:   OC(=O)/C(=N/O)/Cc1c2c(ncc1)cccc2
InChI:   InChI=1/C12H10N2O3/c15-12(16)11(14-17)7-8-5-6-13-10-4-2-1-3-9(8)10/h1-6,17H,7H2,(H,15,16)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -2.15086  SlogP: 1.69207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124848  Sterimol/B1: 2.77232  Sterimol/B2: 3.19699  Sterimol/B3: 3.20265
  Sterimol/B4: 7.15716  Sterimol/L: 11.9641 
 
 Surface and Volume Properties
  Accessible surface: 418.41  Positive charged surface: 265.268  Negative charged surface: 148.813  Volume: 206.5
  Hydrophobic surface: 248.707  Hydrophilic surface: 169.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02382205
NCID-ZINC03954166