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IBS-ZINC02360819

 MMsINC code: MMs01843148
Type: Ionized
Formula: C21H19N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C21H20N4O4/c26-19-15-9-4-5-10-16(15)22-23-25(19)18(13-14-7-2-1-3-8-14)20(27)24-12-6-11-17(24)21(28)29/h1-5,7-10,17-18H,6,11-13H2,(H,28,29)/p-1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.407 g/mol  logS: -4.45934  SlogP: 1.49327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149211  Sterimol/B1: 2.1895  Sterimol/B2: 3.58522  Sterimol/B3: 4.20211
  Sterimol/B4: 9.7946  Sterimol/L: 14.9025 
 
 Surface and Volume Properties
  Accessible surface: 625.866  Positive charged surface: 329.223  Negative charged surface: 296.643  Volume: 360.75
  Hydrophobic surface: 503.278  Hydrophilic surface: 122.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01843147
IBS-ZINC02360819