MMsINC Database Search


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MMsINC code: MMs02660791

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

[nH]1c2c(nc1/C(=N\c1ccc(cc1)C)/C)cccc2

InChI:

InChI=1/C16H15N3/c1-11-7-9-13(10-8-11)17-12(2)16-18-14-5-3-4-6-15(14)19-16/h3-10H,1-2H3,(H,18,19)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.482 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.34122	SlogP: 4.01202	Reactive groups: 0

Topological Properties
Globularity: 0.169737	Sterimol/B1: 2.85379	Sterimol/B2: 3.12545	Sterimol/B3: 4.13532
Sterimol/B4: 8.41634	Sterimol/L: 12.0975

Surface and Volume Properties
Accessible surface: 488.741	Positive charged surface: 298.301	Negative charged surface: 190.44	Volume: 256.5
Hydrophobic surface: 447.67	Hydrophilic surface: 41.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.