MMsINC Database Search


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MMsINC code: MMs02672106

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4658 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.17909	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0674024	Sterimol/B1: 3.34465	Sterimol/B2: 3.64144	Sterimol/B3: 3.64158
Sterimol/B4: 3.95284	Sterimol/L: 15.6183

Surface and Volume Properties
Accessible surface: 461.514	Positive charged surface: 235.629	Negative charged surface: 225.885	Volume: 226.875
Hydrophobic surface: 355.528	Hydrophilic surface: 105.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02672105
PUBCHEM-ZINC00392253