MMsINC Database Search


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MMsINC code: MMs03026554

Type: Neutral
Formula: C₇H₁₂N₂

SMILES:

[nH]1nccc1CCCC

InChI:

InChI=1/C7H12N2/c1-2-3-4-7-5-6-8-9-7/h5-6H,2-4H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4372 kcal/mol

Physical Properties
Molecular Weight: 124.187 g/mol	logS: -1.36652	SlogP: 1.75227	Reactive groups: 0

Topological Properties
Globularity: 0.106531	Sterimol/B1: 2.40019	Sterimol/B2: 2.95809	Sterimol/B3: 3.76121
Sterimol/B4: 3.8153	Sterimol/L: 11.5946

Surface and Volume Properties
Accessible surface: 336.641	Positive charged surface: 256.49	Negative charged surface: 80.1506	Volume: 139.75
Hydrophobic surface: 249.863	Hydrophilic surface: 86.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.