MMsINC Database Search


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MMsINC code: MMs03884799

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1c(ccc1C(=O)Nc1cccnc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H16N4OS/c1-2-23-15-8-4-3-7-14(15)22-18(23)16-9-10-17(25-16)19(24)21-13-6-5-11-20-12-13/h3-12H,2H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8382 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.19878	SlogP: 4.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0172201	Sterimol/B1: 2.1161	Sterimol/B2: 2.42281	Sterimol/B3: 3.74469
Sterimol/B4: 6.99028	Sterimol/L: 19.4987

Surface and Volume Properties
Accessible surface: 593.446	Positive charged surface: 363.533	Negative charged surface: 229.913	Volume: 325.25
Hydrophobic surface: 495.141	Hydrophilic surface: 98.305

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.