MMsINC Database Search


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MMsINC code: MMs03330927

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

[nH]1ncc2CCC(Cc12)C

InChI:

InChI=1/C8H12N2/c1-6-2-3-7-5-9-10-8(7)4-6/h5-6H,2-4H2,1H3,(H,9,10)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8933 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.42495	SlogP: 1.53444	Reactive groups: 0

Topological Properties
Globularity: 0.104379	Sterimol/B1: 2.8364	Sterimol/B2: 3.02904	Sterimol/B3: 3.60644
Sterimol/B4: 4.22208	Sterimol/L: 10.0209

Surface and Volume Properties
Accessible surface: 323.834	Positive charged surface: 257.363	Negative charged surface: 66.4711	Volume: 146.125
Hydrophobic surface: 233.789	Hydrophilic surface: 90.045

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