MMsINC Database Search


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MMsINC code: MMs03767381

Type: Neutral
Formula: C₈H₁₃N

SMILES:

N1C(C=C(C=C1C)C)C

InChI:

InChI=1/C8H13N/c1-6-4-7(2)9-8(3)5-6/h4-5,7,9H,1-3H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3654 kcal/mol

Physical Properties
Molecular Weight: 123.199 g/mol	logS: -1.24848	SlogP: 1.8282	Reactive groups: 0

Topological Properties
Globularity: 0.184327	Sterimol/B1: 2.25286	Sterimol/B2: 2.2622	Sterimol/B3: 3.66299
Sterimol/B4: 6.09048	Sterimol/L: 9.35367

Surface and Volume Properties
Accessible surface: 328.436	Positive charged surface: 233.848	Negative charged surface: 94.5877	Volume: 145.625
Hydrophobic surface: 274.858	Hydrophilic surface: 53.578

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.