MMsINC Database Search


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MMsINC code: MMs02435462

Type: Neutral
Formula: C₁₀H₈N₄O₂

SMILES:

[O-][n+]1ccc(N=Nc2cc[n+]([O-])cc2)cc1

InChI:

InChI=1/C10H8N4O2/c15-13-5-1-9(2-6-13)11-12-10-3-7-14(16)8-4-10/h1-8H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5011 kcal/mol

Physical Properties
Molecular Weight: 216.2 g/mol	logS: -1.42798	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 4.25183e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10296	Sterimol/B3: 2.50809
Sterimol/B4: 5.14582	Sterimol/L: 15.3049

Surface and Volume Properties
Accessible surface: 418.468	Positive charged surface: 169.846	Negative charged surface: 248.621	Volume: 192.75
Hydrophobic surface: 332.585	Hydrophilic surface: 85.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.