MMsINC Database Search


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MMsINC code: MMs01733789

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H8N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-7,11H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.234 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -2.68162	SlogP: 2.4153	Reactive groups: 1

Topological Properties
Globularity: 1.15443e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09822	Sterimol/B3: 2.47731
Sterimol/B4: 5.90199	Sterimol/L: 13.2388

Surface and Volume Properties
Accessible surface: 380.192	Positive charged surface: 162.356	Negative charged surface: 211.992	Volume: 175.5
Hydrophobic surface: 244.234	Hydrophilic surface: 135.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.