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MMsINC code: MMs01749618

Type: Ionized
Formula: C₁₆H₁₁N₄O₃-

SMILES:

O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H12N4O3/c21-15(12-5-6-13-14(7-12)18-9-17-13)20-19-8-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,17,18)(H,20,21)(H,22,23)/p-1/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2079 kcal/mol

Physical Properties
Molecular Weight: 307.289 g/mol	logS: -4.1877	SlogP: 0.6903	Reactive groups: 0

Topological Properties
Globularity: 0.01077	Sterimol/B1: 2.13393	Sterimol/B2: 2.77286	Sterimol/B3: 3.27252
Sterimol/B4: 5.05386	Sterimol/L: 19.8232

Surface and Volume Properties
Accessible surface: 553.509	Positive charged surface: 301.368	Negative charged surface: 252.142	Volume: 275.75
Hydrophobic surface: 328.727	Hydrophilic surface: 224.782

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01749617
IBS-ZINC00536409