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MMsINC code: MMs03935359

Type: Ionized
Formula: C₁₆H₁₄N₃O₃-

SMILES:

O=C(\C=C(/Nc1ncccc1N)\C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O3/c1-10-4-6-11(7-5-10)14(20)9-13(16(21)22)19-15-12(17)3-2-8-18-15/h2-9H,17H2,1H3,(H,18,19)(H,21,22)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.81 kcal/mol

Physical Properties
Molecular Weight: 296.306 g/mol	logS: -3.35617	SlogP: 0.90082	Reactive groups: 1

Topological Properties
Globularity: 0.0258358	Sterimol/B1: 2.54161	Sterimol/B2: 4.36189	Sterimol/B3: 4.36373
Sterimol/B4: 5.35614	Sterimol/L: 17.232

Surface and Volume Properties
Accessible surface: 539.02	Positive charged surface: 303.37	Negative charged surface: 235.65	Volume: 278.875
Hydrophobic surface: 371.63	Hydrophilic surface: 167.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03935358
SPECS-ZINC02025356