MMsINC Database Search


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MMsINC code: MMs00177593

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

[nH]1c2c(nc1CCc1cc(N)ccc1)cc1c(c2)cccc1

InChI:

InChI=1/C19H17N3/c20-16-7-3-4-13(10-16)8-9-19-21-17-11-14-5-1-2-6-15(14)12-18(17)22-19/h1-7,10-12H,8-9,20H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5167 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -5.09956	SlogP: 4.08344	Reactive groups: 0

Topological Properties
Globularity: 0.0194224	Sterimol/B1: 2.88913	Sterimol/B2: 3.04341	Sterimol/B3: 3.6242
Sterimol/B4: 4.42111	Sterimol/L: 18.3514

Surface and Volume Properties
Accessible surface: 566.045	Positive charged surface: 340.224	Negative charged surface: 214.749	Volume: 290.75
Hydrophobic surface: 462.246	Hydrophilic surface: 103.799

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

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Ions/Tautomers related molecules: no related molecules available.