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IBS-ZINC02413451

 MMsINC code: MMs01855997
Type: Neutral
Formula: C21H16N6O4
SMILES:   O=C1N(CC(=O)Nc2nc3n(n2)C(CC(=O)N3)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N6O4/c28-16-10-15(12-6-2-1-3-7-12)27-21(23-16)24-20(25-27)22-17(29)11-26-18(30)13-8-4-5-9-14(13)19(26)31/h1-9,15H,10-11H2,(H2,22,23,24,25,28,29)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.397 g/mol  logS: -5.6279  SlogP: 1.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874838  Sterimol/B1: 2.29408  Sterimol/B2: 3.20848  Sterimol/B3: 5.55565
  Sterimol/B4: 6.89415  Sterimol/L: 18.8663 
 
 Surface and Volume Properties
  Accessible surface: 670.101  Positive charged surface: 369.793  Negative charged surface: 300.308  Volume: 359.875
  Hydrophobic surface: 420.858  Hydrophilic surface: 249.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.