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IBS-ZINC04815769

 MMsINC code: MMs01898081
Type: Neutral
Formula: C20H21N5O3
SMILES:   O(C)c1cc(ccc1OC)CC1=NN=C(NC1=O)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C20H21N5O3/c1-13(15-7-5-4-6-8-15)22-24-20-21-19(26)16(23-25-20)11-14-9-10-17(27-2)18(12-14)28-3/h4-10,12H,11H2,1-3H3,(H2,21,24,25,26)/b22-13+

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Potential Energy
Epot(MMFF94)=137.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.42 g/mol  logS: -5.01672  SlogP: 2.10187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959241  Sterimol/B1: 3.90873  Sterimol/B2: 4.66371  Sterimol/B3: 5.71116
  Sterimol/B4: 7.58216  Sterimol/L: 16.981 
 
 Surface and Volume Properties
  Accessible surface: 679.759  Positive charged surface: 460.817  Negative charged surface: 218.942  Volume: 360.25
  Hydrophobic surface: 528.183  Hydrophilic surface: 151.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.