MMsINC Database Search


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MMsINC code: MMs00009300

Type: Neutral
Formula: C₉H₉N

SMILES:

N#CCc1cc(ccc1)C

InChI:

InChI=1/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3681 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -2.2712	SlogP: 2.06107	Reactive groups: 0

Topological Properties
Globularity: 0.0956063	Sterimol/B1: 2.45912	Sterimol/B2: 2.59531	Sterimol/B3: 3.73377
Sterimol/B4: 5.62254	Sterimol/L: 10.1949

Surface and Volume Properties
Accessible surface: 337.11	Positive charged surface: 195.35	Negative charged surface: 141.76	Volume: 146.875
Hydrophobic surface: 259.153	Hydrophilic surface: 77.957

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.