MMsINC Database Search


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MMsINC code: MMs02470280

Type: Neutral
Formula: C₁₀H₈N₄O₃

SMILES:

[O-][n+]1ccc(N=[N+]([O-])c2cc[n+]([O-])cc2)cc1

InChI:

InChI=1/C10H8N4O3/c15-12-5-1-9(2-6-12)11-14(17)10-3-7-13(16)8-4-10/h1-8H/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4558 kcal/mol

Physical Properties
Molecular Weight: 232.199 g/mol	logS: -1.76127	SlogP: 0.8791	Reactive groups: 0

Topological Properties
Globularity: 0.00764107	Sterimol/B1: 2.17395	Sterimol/B2: 2.59277	Sterimol/B3: 2.7583
Sterimol/B4: 4.80692	Sterimol/L: 15.2811

Surface and Volume Properties
Accessible surface: 420.853	Positive charged surface: 154.213	Negative charged surface: 266.64	Volume: 196.375
Hydrophobic surface: 308.18	Hydrophilic surface: 112.673

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.