MMsINC Database Search


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MMsINC code: MMs03100061

Type: Neutral
Formula: C₁₀H₉N

SMILES:

n1cc2c(cc1)c(ccc2)C

InChI:

InChI=1/C10H9N/c1-8-3-2-4-9-7-11-6-5-10(8)9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8276 kcal/mol

Physical Properties
Molecular Weight: 143.189 g/mol	logS: -2.47854	SlogP: 2.54322	Reactive groups: 0

Topological Properties
Globularity: 0.0210629	Sterimol/B1: 2.10542	Sterimol/B2: 2.45366	Sterimol/B3: 2.5124
Sterimol/B4: 6.09452	Sterimol/L: 9.25792

Surface and Volume Properties
Accessible surface: 326.518	Positive charged surface: 209.656	Negative charged surface: 106.241	Volume: 152.375
Hydrophobic surface: 311.145	Hydrophilic surface: 15.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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.