MMsINC Database Search


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MMsINC code: MMs03382659

Type: Ionized
Formula: C₂₂H₁₃N₄O₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccccc3)c1-n1nnc3c1cccc3)cccc2

InChI:

InChI=1/C22H14N4O2/c27-22(28)19-15-10-4-5-11-16(15)23-20(14-8-2-1-3-9-14)21(19)26-18-13-7-6-12-17(18)24-25-26/h1-13H,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.967 kcal/mol

Physical Properties
Molecular Weight: 365.372 g/mol	logS: -6.0881	SlogP: 2.9992	Reactive groups: 0

Topological Properties
Globularity: 0.126149	Sterimol/B1: 2.25712	Sterimol/B2: 3.4087	Sterimol/B3: 4.94745
Sterimol/B4: 8.44801	Sterimol/L: 14.7147

Surface and Volume Properties
Accessible surface: 569.971	Positive charged surface: 270.011	Negative charged surface: 294.051	Volume: 337.25
Hydrophobic surface: 446.981	Hydrophilic surface: 122.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03382658
PUBCHEM-ZINC05775425