MMsINC Database Search


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MMsINC code: MMs00115673

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S=C(Nc1cccnc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H13N3O2S/c1-19-12-6-4-10(5-7-12)13(18)17-14(20)16-11-3-2-8-15-9-11/h2-9H,1H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.89 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.6106	SlogP: 2.217	Reactive groups: 0

Topological Properties
Globularity: 0.0137858	Sterimol/B1: 2.31211	Sterimol/B2: 2.72905	Sterimol/B3: 2.92318
Sterimol/B4: 5.63323	Sterimol/L: 18.121

Surface and Volume Properties
Accessible surface: 518.081	Positive charged surface: 328.679	Negative charged surface: 189.401	Volume: 260.5
Hydrophobic surface: 381.922	Hydrophilic surface: 136.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.