MMsINC Database Search


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MMsINC code: MMs00022597

Type: Neutral
Formula: C₉H₉N

SMILES:

N#Cc1cc(C)c(cc1)C

InChI:

InChI=1/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9991 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -2.68365	SlogP: 2.17512	Reactive groups: 0

Topological Properties
Globularity: 0.0390021	Sterimol/B1: 2.10261	Sterimol/B2: 2.51228	Sterimol/B3: 3.12064
Sterimol/B4: 5.15864	Sterimol/L: 10.6248

Surface and Volume Properties
Accessible surface: 331.731	Positive charged surface: 180.436	Negative charged surface: 151.294	Volume: 145.375
Hydrophobic surface: 251.928	Hydrophilic surface: 79.803

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.