MMsINC Database Search


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MMsINC code: MMs02676206

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

[O-][n+]1ccccc1-c1ncccc1

InChI:

InChI=1/C10H8N2O/c13-12-8-4-2-6-10(12)9-5-1-3-7-11-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5336 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -1.56587	SlogP: 1.382	Reactive groups: 0

Topological Properties
Globularity: 0.00160745	Sterimol/B1: 2.09936	Sterimol/B2: 2.30055	Sterimol/B3: 3.05627
Sterimol/B4: 4.82632	Sterimol/L: 12.0533

Surface and Volume Properties
Accessible surface: 351.628	Positive charged surface: 192.847	Negative charged surface: 158.781	Volume: 166.375
Hydrophobic surface: 313.293	Hydrophilic surface: 38.335

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.