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PUBCHEM-ZINC00232603

 MMsINC code: MMs02642783
Type: Neutral
Formula: C18H14N4O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-17(16-10-15(20-21-16)12-6-2-1-3-7-12)22-19-11-13-8-4-5-9-14(13)18(24)25/h1-11H,(H,20,21)(H,22,23)(H,24,25)/b19-11+

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Potential Energy
Epot(MMFF94)=91.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -4.49169  SlogP: 2.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000335974  Sterimol/B1: 2.15465  Sterimol/B2: 2.23074  Sterimol/B3: 4.59454
  Sterimol/B4: 5.23117  Sterimol/L: 20.0537 
 
 Surface and Volume Properties
  Accessible surface: 596.044  Positive charged surface: 321.453  Negative charged surface: 274.591  Volume: 306.875
  Hydrophobic surface: 368.732  Hydrophilic surface: 227.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02642784
PUBCHEM-ZINC00232603