MMsINC Database Search


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MMsINC code: MMs03331160

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

[nH]1ncc2-c3c(CCc12)cccc3

InChI:

InChI=1/C11H10N2/c1-2-4-9-8(3-1)5-6-11-10(9)7-12-13-11/h1-4,7H,5-6H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8371 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.61912	SlogP: 2.17524	Reactive groups: 0

Topological Properties
Globularity: 0.0411092	Sterimol/B1: 2.85463	Sterimol/B2: 2.97823	Sterimol/B3: 4.08318
Sterimol/B4: 4.76804	Sterimol/L: 10.9285

Surface and Volume Properties
Accessible surface: 357.107	Positive charged surface: 234.839	Negative charged surface: 122.268	Volume: 169.875
Hydrophobic surface: 290.076	Hydrophilic surface: 67.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.