MMsINC Database Search


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MMsINC code: MMs03265230

Type: Neutral
Formula: C₁₆H₁₉N₃

SMILES:

n1c2c(ccc1N\N=C/1\CC(CCC\1)C)cccc2

InChI:

InChI=1/C16H19N3/c1-12-5-4-7-14(11-12)18-19-16-10-9-13-6-2-3-8-15(13)17-16/h2-3,6,8-10,12H,4-5,7,11H2,1H3,(H,17,19)/b18-14-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0201 kcal/mol

Physical Properties
Molecular Weight: 253.349 g/mol	logS: -3.78427	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0269167	Sterimol/B1: 2.62221	Sterimol/B2: 2.64678	Sterimol/B3: 3.43028
Sterimol/B4: 6.10739	Sterimol/L: 15.6882

Surface and Volume Properties
Accessible surface: 524.24	Positive charged surface: 337.22	Negative charged surface: 180.755	Volume: 265.75
Hydrophobic surface: 451.08	Hydrophilic surface: 73.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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.