MMsINC Database Search


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MMsINC code: MMs00046228

Type: Ionized
Formula: C₁₄H₈NO₂-

SMILES:

O=C([O-])c1cc(cnc1)C#Cc1ccccc1

InChI:

InChI=1/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0536 kcal/mol

Physical Properties
Molecular Weight: 222.223 g/mol	logS: -3.02629	SlogP: 0.844908	Reactive groups: 0

Topological Properties
Globularity: 4.99679e-08	Sterimol/B1: 2.09725	Sterimol/B2: 2.09892	Sterimol/B3: 4.19404
Sterimol/B4: 4.51552	Sterimol/L: 15.5931

Surface and Volume Properties
Accessible surface: 456.56	Positive charged surface: 227.486	Negative charged surface: 229.074	Volume: 216.5
Hydrophobic surface: 350.463	Hydrophilic surface: 106.097

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00046227
APOLLO-ZINC00161474