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NANOSIN-ZINC04256450

 MMsINC code: MMs02204656
Type: Neutral
Formula: C15H12N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)c2c3c1ccc(NC)c3ccc2
InChI:   InChI=1/C15H12N2O4/c1-16-11-6-5-10-13-8(11)3-2-4-9(13)14(20)17(15(10)21)7-12(18)19/h2-6,16H,7H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -3.60491  SlogP: 1.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375772  Sterimol/B1: 2.93911  Sterimol/B2: 3.23045  Sterimol/B3: 3.26055
  Sterimol/B4: 6.76896  Sterimol/L: 14.9915 
 
 Surface and Volume Properties
  Accessible surface: 473.562  Positive charged surface: 287.865  Negative charged surface: 174.044  Volume: 250.75
  Hydrophobic surface: 297.799  Hydrophilic surface: 175.763
 
 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


MMs02204657
NANOSIN-ZINC04256450