MMsINC Database Search


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MMsINC code: MMs00786710

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C24H17N3O/c28-24-20-11-5-7-13-22(20)26-23(27(24)18-8-2-1-3-9-18)15-14-17-16-25-21-12-6-4-10-19(17)21/h1-16,25H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.314 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -6.47294	SlogP: 5.5717	Reactive groups: 0

Topological Properties
Globularity: 0.038178	Sterimol/B1: 2.55007	Sterimol/B2: 3.61365	Sterimol/B3: 3.66304
Sterimol/B4: 11.37	Sterimol/L: 16.5168

Surface and Volume Properties
Accessible surface: 628.217	Positive charged surface: 328.05	Negative charged surface: 294.03	Volume: 355
Hydrophobic surface: 538.946	Hydrophilic surface: 89.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.