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ASINEX-ZINC00806417

 MMsINC code: MMs00172804
Type: Neutral
Formula: C20H17N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1cc(OC)ccc1OC
InChI:   InChI=1/C20H17N5O3/c1-26-12-3-4-15(27-2)13(9-12)18-17-16(11-5-7-23-8-6-11)14(10-21)19(22)28-20(17)25-24-18/h3-9,16H,22H2,1-2H3,(H,24,25)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -4.27255  SlogP: 2.70708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27847  Sterimol/B1: 2.52258  Sterimol/B2: 2.89281  Sterimol/B3: 6.70372
  Sterimol/B4: 8.92149  Sterimol/L: 13.8289 
 
 Surface and Volume Properties
  Accessible surface: 597.049  Positive charged surface: 428.863  Negative charged surface: 168.187  Volume: 342.75
  Hydrophobic surface: 391.995  Hydrophilic surface: 205.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.