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NCID-ZINC04774268

 MMsINC code: MMs02403705
Type: Neutral
Formula: C17H12N2O4
SMILES:   Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCC#N
InChI:   InChI=1/C17H12N2O4/c18-6-3-7-19-11-8-12(20)13-14(17(11)23)16(22)10-5-2-1-4-9(10)15(13)21/h1-2,4-5,8,19-20,23H,3,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -3.21685  SlogP: 2.19878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803221  Sterimol/B1: 2.38669  Sterimol/B2: 2.48921  Sterimol/B3: 4.5249
  Sterimol/B4: 4.65406  Sterimol/L: 17.7157 
 
 Surface and Volume Properties
  Accessible surface: 524.135  Positive charged surface: 317.255  Negative charged surface: 206.88  Volume: 275.75
  Hydrophobic surface: 286.195  Hydrophilic surface: 237.94
 
 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: no related molecules available.