MMsINC Database Search


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MMsINC code: MMs02269078

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

o1cccc1CNc1ncccc1

InChI:

InChI=1/C10H10N2O/c1-2-6-11-10(5-1)12-8-9-4-3-7-13-9/h1-7H,8H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.861 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.75393	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0537088	Sterimol/B1: 2.45317	Sterimol/B2: 2.99494	Sterimol/B3: 3.49875
Sterimol/B4: 4.77931	Sterimol/L: 13.3687

Surface and Volume Properties
Accessible surface: 386.099	Positive charged surface: 227.356	Negative charged surface: 158.744	Volume: 174.25
Hydrophobic surface: 324.885	Hydrophilic surface: 61.214

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