MMsINC Database Search


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MMsINC code: MMs00049454

Type: Neutral
Formula: C₉H₉N

SMILES:

N#Cc1cc(ccc1)CC

InChI:

InChI=1/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9202 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -2.72495	SlogP: 2.12065	Reactive groups: 0

Topological Properties
Globularity: 0.0887955	Sterimol/B1: 2.08536	Sterimol/B2: 3.40507	Sterimol/B3: 4.03505
Sterimol/B4: 4.65475	Sterimol/L: 10.6561

Surface and Volume Properties
Accessible surface: 335.896	Positive charged surface: 191.042	Negative charged surface: 144.854	Volume: 146.75
Hydrophobic surface: 233.113	Hydrophilic surface: 102.783

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.