MMsINC Database Search


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MMsINC code: MMs02223856

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

[nH]1cccc1C=1N(CCC=1)C

InChI:

InChI=1/C9H12N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h2,4-6,10H,3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5319 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -0.4546	SlogP: 1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0385768	Sterimol/B1: 2.13493	Sterimol/B2: 2.37707	Sterimol/B3: 2.38955
Sterimol/B4: 6.12355	Sterimol/L: 10.3025

Surface and Volume Properties
Accessible surface: 346.111	Positive charged surface: 240.646	Negative charged surface: 105.465	Volume: 162.125
Hydrophobic surface: 287.138	Hydrophilic surface: 58.973

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.