MMsINC Database Search


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MMsINC code: MMs01386991

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

s1cc(nc1NC(=O)c1cc(N(C)C)ccc1)-c1ncccc1

InChI:

InChI=1/C17H16N4OS/c1-21(2)13-7-5-6-12(10-13)16(22)20-17-19-15(11-23-17)14-8-3-4-9-18-14/h3-11H,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4499 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -3.85949	SlogP: 3.5234	Reactive groups: 0

Topological Properties
Globularity: 0.0030953	Sterimol/B1: 2.3755	Sterimol/B2: 2.51298	Sterimol/B3: 4.58033
Sterimol/B4: 4.78574	Sterimol/L: 19.5012

Surface and Volume Properties
Accessible surface: 582.257	Positive charged surface: 377.982	Negative charged surface: 204.276	Volume: 304.875
Hydrophobic surface: 505.471	Hydrophilic surface: 76.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.