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NCID-ZINC06041256

 MMsINC code: MMs02519462
Type: Ionized
Formula: C19H14N3O4-
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)/p-1/b18-16-,22-17+

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Potential Energy
Epot(MMFF94)=84.8326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.338 g/mol  logS: -4.70064  SlogP: 1.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749722  Sterimol/B1: 2.3711  Sterimol/B2: 2.38357  Sterimol/B3: 4.72488
  Sterimol/B4: 8.88965  Sterimol/L: 14.0952 
 
 Surface and Volume Properties
  Accessible surface: 579.822  Positive charged surface: 322.258  Negative charged surface: 257.564  Volume: 311.875
  Hydrophobic surface: 385.003  Hydrophilic surface: 194.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02519461
NCID-ZINC06041256