MMsINC Database Search


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MMsINC code: MMs00838664

Type: Ionized
Formula: C₁₈H₁₂N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C18H13N3O3/c19-10-11-4-3-5-12(8-11)20-16(22)9-14-13-6-1-2-7-15(13)21-17(14)18(23)24/h1-8,21H,9H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3819 kcal/mol

Physical Properties
Molecular Weight: 318.312 g/mol	logS: -4.43994	SlogP: 1.58425	Reactive groups: 0

Topological Properties
Globularity: 0.0902215	Sterimol/B1: 3.22952	Sterimol/B2: 3.60719	Sterimol/B3: 4.32607
Sterimol/B4: 7.42612	Sterimol/L: 15.3074

Surface and Volume Properties
Accessible surface: 539.212	Positive charged surface: 265.834	Negative charged surface: 269.011	Volume: 290.25
Hydrophobic surface: 340.065	Hydrophilic surface: 199.147

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

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Parent related molecule:

MMs00838663
CHEMDIV-ZINC00201618