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IBS-ZINC03646478

 MMsINC code: MMs01870806
Type: Neutral
Formula: C21H15N3O4
SMILES:   Oc1cc(ccc1)C1C2=C(NC=3N(C)C(=O)NC(=O)C1=3)c1c(cccc1)C2=O
InChI:   InChI=1/C21H15N3O4/c1-24-19-16(20(27)23-21(24)28)14(10-5-4-6-11(25)9-10)15-17(22-19)12-7-2-3-8-13(12)18(15)26/h2-9,14,22,25H,1H3,(H,23,27,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=40.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.368 g/mol  logS: -4.73178  SlogP: 2.0798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166252  Sterimol/B1: 2.51097  Sterimol/B2: 4.0351  Sterimol/B3: 4.25299
  Sterimol/B4: 10.0921  Sterimol/L: 13.5516 
 
 Surface and Volume Properties
  Accessible surface: 574.15  Positive charged surface: 348.516  Negative charged surface: 225.634  Volume: 327.625
  Hydrophobic surface: 368.364  Hydrophilic surface: 205.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.