MMsINC Database Search


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MMsINC code: MMs02549215

Type: Tautomer
Formula: C₁₆H₁₇N₃

SMILES:

[nH]1c2c(nc1CCc1cc(N)ccc1)cc(cc2)C

InChI:

InChI=1/C16H17N3/c1-11-5-7-14-15(9-11)19-16(18-14)8-6-12-3-2-4-13(17)10-12/h2-5,7,9-10H,6,8,17H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1406 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -3.6956	SlogP: 3.23866	Reactive groups: 0

Topological Properties
Globularity: 0.0267216	Sterimol/B1: 2.4769	Sterimol/B2: 2.76083	Sterimol/B3: 3.43617
Sterimol/B4: 5.45137	Sterimol/L: 16.8044

Surface and Volume Properties
Accessible surface: 521.625	Positive charged surface: 337.78	Negative charged surface: 183.845	Volume: 260.375
Hydrophobic surface: 416.552	Hydrophilic surface: 105.073

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02549214
OAKWOOD-ZINC04243970