MMsINC Database Search


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MMsINC code: MMs03315223

Type: Ionized
Formula: C₁₈H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccccc1NCc1n(c2c(cccc2)c1C#N)C

InChI:

InChI=1/C18H15N3O2/c1-21-16-9-5-3-6-12(16)14(10-19)17(21)11-20-15-8-4-2-7-13(15)18(22)23/h2-9,20H,11H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2426 kcal/mol

Physical Properties
Molecular Weight: 304.329 g/mol	logS: -3.86685	SlogP: 2.65118	Reactive groups: 0

Topological Properties
Globularity: 0.053113	Sterimol/B1: 2.20495	Sterimol/B2: 3.27615	Sterimol/B3: 4.63549
Sterimol/B4: 7.52783	Sterimol/L: 16.2199

Surface and Volume Properties
Accessible surface: 529.84	Positive charged surface: 275.23	Negative charged surface: 249.452	Volume: 293.625
Hydrophobic surface: 378.632	Hydrophilic surface: 151.208

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

MMs03315222
PUBCHEM-ZINC05588876