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IBS-ZINC02358342

 MMsINC code: MMs01842488
Type: Neutral
Formula: C20H20N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CCCC(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H20N4O4/c25-18(21-17(20(27)28)13-14-7-2-1-3-8-14)11-6-12-24-19(26)15-9-4-5-10-16(15)22-23-24/h1-5,7-10,17H,6,11-13H2,(H,21,25)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -3.83619  SlogP: 2.73337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573213  Sterimol/B1: 2.55573  Sterimol/B2: 3.49126  Sterimol/B3: 4.0914
  Sterimol/B4: 9.13545  Sterimol/L: 18.1542 
 
 Surface and Volume Properties
  Accessible surface: 657.076  Positive charged surface: 369.341  Negative charged surface: 287.736  Volume: 353.875
  Hydrophobic surface: 508.552  Hydrophilic surface: 148.524
 
 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


MMs01842489
IBS-ZINC02358342