MMsINC Database Search


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MMsINC code: MMs00993591

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1cccnc1

InChI:

InChI=1/C15H14N2O3/c18-14(12-7-4-8-16-10-12)17-13(15(19)20)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,17,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2815 kcal/mol

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

Topological Properties
Globularity: 0.180011	Sterimol/B1: 2.55816	Sterimol/B2: 3.58143	Sterimol/B3: 3.84104
Sterimol/B4: 8.8116	Sterimol/L: 12.4001

Surface and Volume Properties
Accessible surface: 483.444	Positive charged surface: 271.948	Negative charged surface: 211.496	Volume: 254.625
Hydrophobic surface: 354.781	Hydrophilic surface: 128.663

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:

MMs00993590
CHEMDIV-ZINC05155446