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NCID-ZINC06041256

 MMsINC code: MMs02519461
Type: Neutral
Formula: C19H15N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCCC(O)=O
InChI:   InChI=1/C19H15N3O4/c23-15(24)9-10-26-22-17-12-6-2-4-8-14(12)20-18(17)16-11-5-1-3-7-13(11)21-19(16)25/h1-8,20H,9-10H2,(H,21,25)(H,23,24)/b18-16-,22-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.346 g/mol  logS: -4.44019  SlogP: 2.6709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136678  Sterimol/B1: 2.097  Sterimol/B2: 2.96285  Sterimol/B3: 3.0754
  Sterimol/B4: 10.9038  Sterimol/L: 14.4675 
 
 Surface and Volume Properties
  Accessible surface: 573.124  Positive charged surface: 341.694  Negative charged surface: 231.43  Volume: 314.25
  Hydrophobic surface: 370.948  Hydrophilic surface: 202.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02519462
NCID-ZINC06041256