MMsINC Database Search


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MMsINC code: MMs00008229

Type: Neutral
Formula: C₉H₉N

SMILES:

[nH]1cc(c2c1cccc2)C

InChI:

InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1086 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -1.83525	SlogP: 2.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0180194	Sterimol/B1: 2.10145	Sterimol/B2: 2.51203	Sterimol/B3: 2.92045
Sterimol/B4: 5.18176	Sterimol/L: 10.2335

Surface and Volume Properties
Accessible surface: 324.651	Positive charged surface: 182.928	Negative charged surface: 135.917	Volume: 140.5
Hydrophobic surface: 275.358	Hydrophilic surface: 49.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.