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IBS-ZINC01763746

 MMsINC code: MMs01773277
Type: Neutral
Formula: C20H21N5O2
SMILES:   O(CCCC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C20H21N5O2/c1-2-3-11-27-19-9-5-4-8-16(19)17-12-18(24-23-17)20(26)25-22-14-15-7-6-10-21-13-15/h4-10,12-14H,2-3,11H2,1H3,(H,23,24)(H,25,26)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -4.35873  SlogP: 3.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00452222  Sterimol/B1: 2.01968  Sterimol/B2: 2.37942  Sterimol/B3: 2.3805
  Sterimol/B4: 11.1596  Sterimol/L: 20.2154 
 
 Surface and Volume Properties
  Accessible surface: 684.482  Positive charged surface: 461.41  Negative charged surface: 223.072  Volume: 356.625
  Hydrophobic surface: 508.783  Hydrophilic surface: 175.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01773278
IBS-ZINC01763746