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SIAL-ZINC05318957

 MMsINC code: MMs03929719
Type: Neutral
Formula: C20H16N4O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C20H16N4O3/c25-19(24-21-11-13-6-2-4-8-15(13)20(26)27)18-16-10-9-12-5-1-3-7-14(12)17(16)22-23-18/h1-8,11H,9-10H2,(H,22,23)(H,24,25)(H,26,27)/b21-11+

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Potential Energy
Epot(MMFF94)=112.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -5.02404  SlogP: 2.63734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425634  Sterimol/B1: 2.70099  Sterimol/B2: 3.10678  Sterimol/B3: 4.827
  Sterimol/B4: 4.96311  Sterimol/L: 19.7943 
 
 Surface and Volume Properties
  Accessible surface: 613.115  Positive charged surface: 366.005  Negative charged surface: 247.11  Volume: 326.375
  Hydrophobic surface: 388.465  Hydrophilic surface: 224.65
 
 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


MMs03929720
SIAL-ZINC05318957