MMsINC Database Search


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MMsINC code: MMs00009836

Type: Neutral
Formula: C₉H₉N

SMILES:

[nH]1c2c(cc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2885 kcal/mol

Physical Properties
Molecular Weight: 131.178 g/mol	logS: -2.1487	SlogP: 2.47632	Reactive groups: 0

Topological Properties
Globularity: 0.0153295	Sterimol/B1: 2.10374	Sterimol/B2: 2.51228	Sterimol/B3: 3.42684
Sterimol/B4: 4.71285	Sterimol/L: 10.6443

Surface and Volume Properties
Accessible surface: 325.866	Positive charged surface: 182.137	Negative charged surface: 138.1	Volume: 142.25
Hydrophobic surface: 271.891	Hydrophilic surface: 53.975

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.