MMsINC Database Search


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MMsINC code: MMs00406256

Type: Neutral
Formula: C₁₀H₈N₄O₃

SMILES:

O=C1NC(=NN=C1)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C10H8N4O3/c15-8-5-11-14-10(13-8)12-7-3-1-6(2-4-7)9(16)17/h1-5H,(H,16,17)(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5397 kcal/mol

Physical Properties
Molecular Weight: 232.199 g/mol	logS: -2.26775	SlogP: 0.2683	Reactive groups: 0

Topological Properties
Globularity: 0.0195836	Sterimol/B1: 2.17719	Sterimol/B2: 2.56623	Sterimol/B3: 3.06102
Sterimol/B4: 5.15805	Sterimol/L: 14.7291

Surface and Volume Properties
Accessible surface: 421.185	Positive charged surface: 241.877	Negative charged surface: 179.308	Volume: 196.375
Hydrophobic surface: 155.994	Hydrophilic surface: 265.191

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00406257
ASINEX-ZINC04938361