MMsINC Database Search


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MMsINC code: MMs00598356

Type: Neutral
Formula: C₁₁H₁₁N₃O₂S

SMILES:

s1ccnc1NC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C11H11N3O2S/c1-16-9-4-2-8(3-5-9)13-10(15)14-11-12-6-7-17-11/h2-7H,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4851 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -2.7738	SlogP: 2.7957	Reactive groups: 0

Topological Properties
Globularity: 0.0167878	Sterimol/B1: 2.499	Sterimol/B2: 3.10625	Sterimol/B3: 3.42351
Sterimol/B4: 4.26064	Sterimol/L: 16.6427

Surface and Volume Properties
Accessible surface: 458.722	Positive charged surface: 299.961	Negative charged surface: 158.761	Volume: 221.625
Hydrophobic surface: 355.654	Hydrophilic surface: 103.068

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.