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MMsINC code: MMs01295635

Type: Ionized
Formula: C₂₅H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc1c3c([nH]c1c2)cccc3)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H15N3O2/c29-25(30)18-12-24(21-10-9-14-5-1-3-7-19(14)26-21)28-23-13-22-16(11-17(18)23)15-6-2-4-8-20(15)27-22/h1-13,27H,(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2098 kcal/mol

Physical Properties
Molecular Weight: 388.406 g/mol	logS: -7.29237	SlogP: 4.448	Reactive groups: 0

Topological Properties
Globularity: 0.000889965	Sterimol/B1: 2.49011	Sterimol/B2: 2.53636	Sterimol/B3: 4.153
Sterimol/B4: 6.40202	Sterimol/L: 20.6

Surface and Volume Properties
Accessible surface: 638.804	Positive charged surface: 296.833	Negative charged surface: 320.545	Volume: 361
Hydrophobic surface: 496.572	Hydrophilic surface: 142.232

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

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Parent related molecule:

MMs01295634
ENAMINE-ZINC03175475