MMsINC Database Search


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MMsINC code: MMs00009506

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

[O-][n+]1ccccc1-c1[n+]([O-])cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1572 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -1.89916	SlogP: 0.6204	Reactive groups: 0

Topological Properties
Globularity: 0.0154847	Sterimol/B1: 2.09909	Sterimol/B2: 2.61593	Sterimol/B3: 2.97631
Sterimol/B4: 5.28156	Sterimol/L: 12.0654

Surface and Volume Properties
Accessible surface: 360.248	Positive charged surface: 164.338	Negative charged surface: 195.911	Volume: 174.375
Hydrophobic surface: 306.771	Hydrophilic surface: 53.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.