MMsINC Database Search


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MMsINC code: MMs02183066

Type: Ionized
Formula: C₁₅H₁₀N₃O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C15H11N3O3/c16-9-11-3-1-2-4-13(11)18-15(21)17-12-7-5-10(6-8-12)14(19)20/h1-8H,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2267 kcal/mol

Physical Properties
Molecular Weight: 280.263 g/mol	logS: -3.83283	SlogP: 1.56578	Reactive groups: 0

Topological Properties
Globularity: 2.52925e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 3.4664
Sterimol/B4: 6.3163	Sterimol/L: 17.057

Surface and Volume Properties
Accessible surface: 504.026	Positive charged surface: 234.732	Negative charged surface: 269.294	Volume: 258.625
Hydrophobic surface: 292.182	Hydrophilic surface: 211.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02183065
MDPI-ZINC03851014