MMsINC Database Search


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MMsINC code: MMs02674123

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

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

InChI:

InChI=1/C15H14N2O3/c1-10-4-2-3-5-13(10)17-15(20)16-12-8-6-11(7-9-12)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8292 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.64237	SlogP: 2.00252	Reactive groups: 0

Topological Properties
Globularity: 0.0028884	Sterimol/B1: 2.0084	Sterimol/B2: 2.37998	Sterimol/B3: 2.38117
Sterimol/B4: 6.81618	Sterimol/L: 16.9735

Surface and Volume Properties
Accessible surface: 500.116	Positive charged surface: 253.48	Negative charged surface: 246.637	Volume: 257.75
Hydrophobic surface: 360.927	Hydrophilic surface: 139.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02674122
PUBCHEM-ZINC00397447