MMsINC Database Search


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MMsINC code: MMs01829223

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1c2c(n(C(CC)C)c1C)cccc2

InChI:

InChI=1/C12H16N2/c1-4-9(2)14-10(3)13-11-7-5-6-8-12(11)14/h5-9H,4H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5549 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.54707	SlogP: 3.41122	Reactive groups: 0

Topological Properties
Globularity: 0.145693	Sterimol/B1: 2.55009	Sterimol/B2: 3.02443	Sterimol/B3: 4.65799
Sterimol/B4: 6.70534	Sterimol/L: 11.5985

Surface and Volume Properties
Accessible surface: 407.627	Positive charged surface: 255.148	Negative charged surface: 152.479	Volume: 206.625
Hydrophobic surface: 342.704	Hydrophilic surface: 64.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.