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NCID-ZINC01725942

 MMsINC code: MMs02349676
Type: Neutral
Formula: C15H12N2O3
SMILES:   OC(=O)\C=C\C(=O)N1Cc2c(nc3c(c2)cccc3)C1
InChI:   InChI=1/C15H12N2O3/c18-14(5-6-15(19)20)17-8-11-7-10-3-1-2-4-12(10)16-13(11)9-17/h1-7H,8-9H2,(H,19,20)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.272 g/mol  logS: -2.79054  SlogP: 2.2506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591745  Sterimol/B1: 2.3753  Sterimol/B2: 2.37942  Sterimol/B3: 4.08333
  Sterimol/B4: 4.28981  Sterimol/L: 17.3813 
 
 Surface and Volume Properties
  Accessible surface: 497.311  Positive charged surface: 277.231  Negative charged surface: 214.545  Volume: 246.75
  Hydrophobic surface: 326.36  Hydrophilic surface: 170.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02349677
NCID-ZINC01725942