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ASINEX-ZINC00807117

 MMsINC code: MMs00173269
Type: Neutral
Formula: C21H18N6O3
SMILES:   O=C1N(C=Nc2n(ncc12)-c1ccccc1)CC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H18N6O3/c1-14(28)24-15-7-9-16(10-8-15)25-19(29)12-26-13-22-20-18(21(26)30)11-23-27(20)17-5-3-2-4-6-17/h2-11,13H,12H2,1H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=116.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.414 g/mol  logS: -4.65279  SlogP: 2.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510475  Sterimol/B1: 2.62503  Sterimol/B2: 3.94319  Sterimol/B3: 4.18047
  Sterimol/B4: 7.58108  Sterimol/L: 21.1609 
 
 Surface and Volume Properties
  Accessible surface: 679.545  Positive charged surface: 412.026  Negative charged surface: 267.518  Volume: 367.25
  Hydrophobic surface: 510.133  Hydrophilic surface: 169.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.