MMsINC Database Search


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MMsINC code: MMs02370740

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccncc1

InChI:

InChI=1/C15H14N2O3/c18-14(12-6-8-16-9-7-12)17-13(15(19)20)10-11-4-2-1-3-5-11/h1-9,13H,10H2,(H,17,18)(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6332 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -2.35853	SlogP: 0.17257	Reactive groups: 0

Topological Properties
Globularity: 0.207436	Sterimol/B1: 2.56069	Sterimol/B2: 3.4938	Sterimol/B3: 3.99364
Sterimol/B4: 8.77931	Sterimol/L: 11.8563

Surface and Volume Properties
Accessible surface: 485.592	Positive charged surface: 283.887	Negative charged surface: 201.705	Volume: 255.125
Hydrophobic surface: 357.42	Hydrophilic surface: 128.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02370739
NCID-ZINC01769143