MMsINC Database Search


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MMsINC code: MMs00011134

Type: Neutral
Formula: C₉H₁₁N

SMILES:

N1c2c(CC1C)cccc2

InChI:

InChI=1/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5053 kcal/mol

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.69242	SlogP: 2.04307	Reactive groups: 0

Topological Properties
Globularity: 0.0794517	Sterimol/B1: 2.45205	Sterimol/B2: 3.57522	Sterimol/B3: 3.80712
Sterimol/B4: 4.08541	Sterimol/L: 10.2415

Surface and Volume Properties
Accessible surface: 330.293	Positive charged surface: 222.123	Negative charged surface: 108.17	Volume: 146
Hydrophobic surface: 283.767	Hydrophilic surface: 46.526

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

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.