MMsINC Database Search


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MMsINC code: MMs02656862

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O(c1ncccc1)c1ncccc1

InChI:

InChI=1/C10H8N2O/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1585 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -1.27383	SlogP: 2.2689	Reactive groups: 0

Topological Properties
Globularity: 2.10784e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09901	Sterimol/B3: 3.28921
Sterimol/B4: 4.55905	Sterimol/L: 11.9897

Surface and Volume Properties
Accessible surface: 373.548	Positive charged surface: 246.056	Negative charged surface: 127.492	Volume: 169.625
Hydrophobic surface: 347.726	Hydrophilic surface: 25.822

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.