MMsINC Database Search


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MMsINC code: MMs01730107

Type: Ionized
Formula: C₂₁H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(Nc2nc(nc3c2cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H15N3O2/c25-21(26)15-9-6-10-16(13-15)22-20-17-11-4-5-12-18(17)23-19(24-20)14-7-2-1-3-8-14/h1-13H,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9703 kcal/mol

Physical Properties
Molecular Weight: 340.362 g/mol	logS: -6.98151	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0353438	Sterimol/B1: 2.43653	Sterimol/B2: 2.93555	Sterimol/B3: 3.69751
Sterimol/B4: 11.0532	Sterimol/L: 15.9148

Surface and Volume Properties
Accessible surface: 582.842	Positive charged surface: 281.456	Negative charged surface: 291.135	Volume: 324.5
Hydrophobic surface: 456.194	Hydrophilic surface: 126.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01730106
IBS-ZINC00112211