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IBS-ZINC02352442

 MMsINC code: MMs01840795
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(C(O)=O)c1ccccc1
InChI:   InChI=1/C20H20N4O4/c1-12(2)17(24-19(26)14-10-6-7-11-15(14)22-23-24)18(25)21-16(20(27)28)13-8-4-3-5-9-13/h3-12,16-17H,1-2H3,(H,21,25)(H,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.42178  SlogP: 3.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124917  Sterimol/B1: 2.42301  Sterimol/B2: 2.91066  Sterimol/B3: 6.11692
  Sterimol/B4: 7.072  Sterimol/L: 17.3469 
 
 Surface and Volume Properties
  Accessible surface: 620.591  Positive charged surface: 341.014  Negative charged surface: 279.577  Volume: 352.25
  Hydrophobic surface: 458.809  Hydrophilic surface: 161.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01840796
IBS-ZINC02352442