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CHEMBRIDGE-ZINC00232596

 MMsINC code: MMs00597083
Type: Neutral
Formula: C18H14N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H14N4O3/c23-17(16-10-15(20-21-16)13-4-2-1-3-5-13)22-19-11-12-6-8-14(9-7-12)18(24)25/h1-11H,(H,20,21)(H,22,23)(H,24,25)/b19-11+

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Potential Energy
Epot(MMFF94)=86.3512 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: 1.36324e-07  Sterimol/B1: 2.09775  Sterimol/B2: 2.10209  Sterimol/B3: 3.52137
  Sterimol/B4: 4.75268  Sterimol/L: 21.6563 
 
 Surface and Volume Properties
  Accessible surface: 609.533  Positive charged surface: 325.752  Negative charged surface: 283.781  Volume: 307.125
  Hydrophobic surface: 369.643  Hydrophilic surface: 239.89
 
 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


MMs00597084
CHEMBRIDGE-ZINC00232596