MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00012912

Type: Neutral
Formula: C₉H₉N

SMILES:

[nH]1c2cc(ccc2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2332 kcal/mol

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

Topological Properties
Globularity: 0.015283	Sterimol/B1: 2.10244	Sterimol/B2: 2.51213	Sterimol/B3: 3.17374
Sterimol/B4: 4.67567	Sterimol/L: 10.6113

Surface and Volume Properties
Accessible surface: 325.553	Positive charged surface: 181.432	Negative charged surface: 139.108	Volume: 140.125
Hydrophobic surface: 272.745	Hydrophilic surface: 52.808

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.