MMsINC Database Search


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MMsINC code: MMs02845014

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1cc(N)ccc1CC

InChI:

InChI=1/C8H12N2/c1-2-6-3-4-7(9)5-8(6)10/h3-5H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2794 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.50233	SlogP: 1.41337	Reactive groups: 0

Topological Properties
Globularity: 0.0725879	Sterimol/B1: 2.08163	Sterimol/B2: 3.43378	Sterimol/B3: 3.49181
Sterimol/B4: 4.685	Sterimol/L: 10.8225

Surface and Volume Properties
Accessible surface: 336.818	Positive charged surface: 234.562	Negative charged surface: 102.256	Volume: 146.625
Hydrophobic surface: 204.725	Hydrophilic surface: 132.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.