MMsINC Database Search


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MMsINC code: MMs00804157

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

n1nn(c2c1cccc2)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C16H17N3/c1-12(2)14-9-7-13(8-10-14)11-19-16-6-4-3-5-15(16)17-18-19/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2908 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.32293	SlogP: 3.8694	Reactive groups: 0

Topological Properties
Globularity: 0.114759	Sterimol/B1: 2.79472	Sterimol/B2: 3.5599	Sterimol/B3: 4.36859
Sterimol/B4: 5.01225	Sterimol/L: 14.2117

Surface and Volume Properties
Accessible surface: 494.285	Positive charged surface: 284.188	Negative charged surface: 210.097	Volume: 263
Hydrophobic surface: 386.549	Hydrophilic surface: 107.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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.