MMsINC Database Search


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MMsINC code: MMs02031999

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O=C1N(C)C(=O)c2c1c(NC(=O)c1ccc(cc1)C#N)ccc2

InChI:

InChI=1/C17H11N3O3/c1-20-16(22)12-3-2-4-13(14(12)17(20)23)19-15(21)11-7-5-10(9-18)6-8-11/h2-8H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9795 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -4.25565	SlogP: 2.03638	Reactive groups: 0

Topological Properties
Globularity: 0.0186718	Sterimol/B1: 2.09054	Sterimol/B2: 2.36851	Sterimol/B3: 2.92942
Sterimol/B4: 8.33016	Sterimol/L: 16.7052

Surface and Volume Properties
Accessible surface: 527.551	Positive charged surface: 295.633	Negative charged surface: 231.918	Volume: 273.75
Hydrophobic surface: 337.199	Hydrophilic surface: 190.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.