MMsINC Database Search


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MMsINC code: MMs03232896

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)C(C(C)C)c1ccccc1

InChI:

InChI=1/C16H17N3/c1-12(2)16(13-8-4-3-5-9-13)19-15-11-7-6-10-14(15)17-18-19/h3-12,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6322 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.54932	SlogP: 3.7722	Reactive groups: 0

Topological Properties
Globularity: 0.218718	Sterimol/B1: 2.43462	Sterimol/B2: 3.66463	Sterimol/B3: 4.18609
Sterimol/B4: 7.23927	Sterimol/L: 13.1136

Surface and Volume Properties
Accessible surface: 485.21	Positive charged surface: 267.212	Negative charged surface: 217.998	Volume: 260.75
Hydrophobic surface: 404.904	Hydrophilic surface: 80.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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.