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NCID-ZINC06041255

 MMsINC code: MMs02519459
Type: Neutral
Formula: C18H13N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC(O)=O
InChI:   InChI=1/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-8,19H,9H2,(H,20,24)(H,22,23)/b17-15-,21-16+

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Potential Energy
Epot(MMFF94)=125.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.319 g/mol  logS: -4.55827  SlogP: 2.2808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00971494  Sterimol/B1: 2.097  Sterimol/B2: 2.99028  Sterimol/B3: 5.93629
  Sterimol/B4: 7.34426  Sterimol/L: 14.2636 
 
 Surface and Volume Properties
  Accessible surface: 539.984  Positive charged surface: 313.846  Negative charged surface: 226.139  Volume: 295.5
  Hydrophobic surface: 337.449  Hydrophilic surface: 202.535
 
 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


MMs02519460
NCID-ZINC06041255