MMsINC Database Search


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MMsINC code: MMs02698647

Type: Ionized
Formula: C₁₉H₁₄N₃O₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C19H15N3O3/c1-12-16(11-20-17(21-12)13-5-3-2-4-6-13)18(23)22-15-9-7-14(8-10-15)19(24)25/h2-11H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5143 kcal/mol

Physical Properties
Molecular Weight: 332.339 g/mol	logS: -5.48663	SlogP: 2.06782	Reactive groups: 0

Topological Properties
Globularity: 0.0200884	Sterimol/B1: 2.04058	Sterimol/B2: 2.45794	Sterimol/B3: 3.21668
Sterimol/B4: 7.39841	Sterimol/L: 19.8013

Surface and Volume Properties
Accessible surface: 587.835	Positive charged surface: 307.286	Negative charged surface: 274.96	Volume: 309.625
Hydrophobic surface: 444.468	Hydrophilic surface: 143.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02698646
PUBCHEM-ZINC00516108