MMsINC Database Search


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MMsINC code: MMs02227008

Type: Neutral
Formula: C₁₁H₁₁N

SMILES:

Nc1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C11H11N/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7273 kcal/mol

Physical Properties
Molecular Weight: 157.216 g/mol	logS: -3.45756	SlogP: 2.73042	Reactive groups: 0

Topological Properties
Globularity: 0.0159517	Sterimol/B1: 2.10409	Sterimol/B2: 2.51217	Sterimol/B3: 4.70422
Sterimol/B4: 5.36976	Sterimol/L: 9.55895

Surface and Volume Properties
Accessible surface: 349.749	Positive charged surface: 199.267	Negative charged surface: 139.861	Volume: 167.625
Hydrophobic surface: 297.32	Hydrophilic surface: 52.429

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.