MMsINC Database Search


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MMsINC code: MMs01268734

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1nccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N4O2S/c1-10-14(11-3-5-12(22-2)6-4-11)19-16(23-10)20-15(21)13-9-17-7-8-18-13/h3-9H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.666 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -3.22183	SlogP: 3.16942	Reactive groups: 0

Topological Properties
Globularity: 0.014326	Sterimol/B1: 2.33856	Sterimol/B2: 2.50765	Sterimol/B3: 3.37082
Sterimol/B4: 7.33353	Sterimol/L: 19.4199

Surface and Volume Properties
Accessible surface: 559.857	Positive charged surface: 388.16	Negative charged surface: 171.697	Volume: 294.625
Hydrophobic surface: 449.033	Hydrophilic surface: 110.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.