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MMsINC code: MMs00439609

Type: Ionized
Formula: C₉H₆N₄O₃-2

SMILES:

O(CC(=O)[O-])c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C9H8N4O3/c14-8(15)5-16-7-3-1-6(2-4-7)9-10-12-13-11-9/h1-4H,5H2,(H2,10,11,12,13,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4477 kcal/mol

Physical Properties
Molecular Weight: 218.172 g/mol	logS: -2.35218	SlogP: -1.3755	Reactive groups: 0

Topological Properties
Globularity: 0.0189543	Sterimol/B1: 2.64139	Sterimol/B2: 2.9513	Sterimol/B3: 2.95373
Sterimol/B4: 4.88469	Sterimol/L: 14.3845

Surface and Volume Properties
Accessible surface: 402.378	Positive charged surface: 149.917	Negative charged surface: 252.461	Volume: 182.125
Hydrophobic surface: 176.607	Hydrophilic surface: 225.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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:

MMs00439608
ASINEX-ZINC05042959