MMsINC Database Search


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MMsINC code: MMs02226117

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C11H10N2/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-9H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9179 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -1.74706	SlogP: 2.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0671543	Sterimol/B1: 2.60899	Sterimol/B2: 3.09135	Sterimol/B3: 3.24466
Sterimol/B4: 4.35595	Sterimol/L: 12.0638

Surface and Volume Properties
Accessible surface: 372.927	Positive charged surface: 246.743	Negative charged surface: 126.184	Volume: 176.375
Hydrophobic surface: 337.646	Hydrophilic surface: 35.281

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.