MMsINC Database Search


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MMsINC code: MMs02791434

Type: Ionized
Formula: C₁₅H₁₀NO₂-

SMILES:

O=C([O-])Cc1cc(ccc1)-c1ccccc1C#N

InChI:

InChI=1/C15H11NO2/c16-10-13-5-1-2-7-14(13)12-6-3-4-11(8-12)9-15(17)18/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9734 kcal/mol

Physical Properties
Molecular Weight: 236.25 g/mol	logS: -4.45351	SlogP: 1.51765	Reactive groups: 0

Topological Properties
Globularity: 0.14709	Sterimol/B1: 3.01099	Sterimol/B2: 3.36817	Sterimol/B3: 4.08641
Sterimol/B4: 5.28838	Sterimol/L: 13.6111

Surface and Volume Properties
Accessible surface: 455.556	Positive charged surface: 219.578	Negative charged surface: 234.166	Volume: 231.25
Hydrophobic surface: 303.056	Hydrophilic surface: 152.5

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

search links for this molecule:

Parent related molecule:

MMs02791433
PUBCHEM-ZINC01256812