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NCID-ZINC01593633

 MMsINC code: MMs02248021
Type: Neutral
Formula: C12H10N2O3
SMILES:   OC(=O)CNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C12H10N2O3/c15-11(16)7-13-12(17)10-6-5-8-3-1-2-4-9(8)14-10/h1-6H,7H2,(H,13,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -2.26831  SlogP: 1.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049415  Sterimol/B1: 2.37342  Sterimol/B2: 2.37668  Sterimol/B3: 3.56178
  Sterimol/B4: 5.54219  Sterimol/L: 14.6426 
 
 Surface and Volume Properties
  Accessible surface: 441.917  Positive charged surface: 243.498  Negative charged surface: 192.883  Volume: 207.875
  Hydrophobic surface: 265.817  Hydrophilic surface: 176.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02248022
NCID-ZINC01593633