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CHEMBLOCK-ZINC00128140

MMsINC code: MMs00500636

Type: Ionized
Formula: C₈H₅N₄O₂-

SMILES:

O1c2cc(ccc2OC1)-c1nnn[n-]1

InChI:

InChI=1/C8H5N4O2/c1-2-6-7(14-4-13-6)3-5(1)8-9-11-12-10-8/h1-3H,4H2/q-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8439 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.154 g/mol	logS: -2.00061	SlogP: 0.2245	Reactive groups: 0

Topological Properties
Globularity: 0.0117994	Sterimol/B1: 2.37543	Sterimol/B2: 2.37605	Sterimol/B3: 2.81846
Sterimol/B4: 4.92991	Sterimol/L: 12.1357

Surface and Volume Properties
Accessible surface: 350.556	Positive charged surface: 160.769	Negative charged surface: 189.787	Volume: 156.25
Hydrophobic surface: 174.61	Hydrophilic surface: 175.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00500635
CHEMBLOCK-ZINC00128140