MMsINC Database Search


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MMsINC code: MMs02157855

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1cc(ccc1)-c1ccc(N)cc1

InChI:

InChI=1/C11H10N2/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8232 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.274	SlogP: 2.3308	Reactive groups: 0

Topological Properties
Globularity: 6.88009e-07	Sterimol/B1: 2.09839	Sterimol/B2: 2.10151	Sterimol/B3: 2.77003
Sterimol/B4: 4.67707	Sterimol/L: 12.8646

Surface and Volume Properties
Accessible surface: 368.543	Positive charged surface: 228.609	Negative charged surface: 128.863	Volume: 177.875
Hydrophobic surface: 292.595	Hydrophilic surface: 75.948

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.