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CHEMDIV-ZINC02493955

 MMsINC code: MMs00881508
Type: Neutral
Formula: C14H12N2O3
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(O)=O)cccc2)C
InChI:   InChI=1/C14H12N2O3/c1-15-11(14(18)19)7-9-12(15)8-5-3-4-6-10(8)16(2)13(9)17/h3-7H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -2.45811  SlogP: 2.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122868  Sterimol/B1: 2.50911  Sterimol/B2: 2.51301  Sterimol/B3: 2.99114
  Sterimol/B4: 7.4261  Sterimol/L: 12.6271 
 
 Surface and Volume Properties
  Accessible surface: 435  Positive charged surface: 272.599  Negative charged surface: 162.401  Volume: 233.625
  Hydrophobic surface: 293.769  Hydrophilic surface: 141.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00881509
CHEMDIV-ZINC02493955