MMsINC Database Search


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MMsINC code: MMs02328583

Type: Neutral
Formula: C₁₀H₁₁N

SMILES:

N1C2C1c1c(CC2)cccc1

InChI:

InChI=1/C10H11N/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-4,9-11H,5-6H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6066 kcal/mol

Physical Properties
Molecular Weight: 145.205 g/mol	logS: -1.65986	SlogP: 1.74117	Reactive groups: 1

Topological Properties
Globularity: 0.0883781	Sterimol/B1: 2.8892	Sterimol/B2: 3.03401	Sterimol/B3: 3.63279
Sterimol/B4: 4.49649	Sterimol/L: 9.91904

Surface and Volume Properties
Accessible surface: 339.166	Positive charged surface: 218.11	Negative charged surface: 121.056	Volume: 156.875
Hydrophobic surface: 297.017	Hydrophilic surface: 42.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02328584
NCID-ZINC01698252