MMsINC Database Search


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MMsINC code: MMs00073209

Type: Neutral
Formula: C₁₅H₁₃N₅O₂S

SMILES:

s1c(nnc1NC(=O)Nc1ccc(OC)cc1)-c1ccncc1

InChI:

InChI=1/C15H13N5O2S/c1-22-12-4-2-11(3-5-12)17-14(21)18-15-20-19-13(23-15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4798 kcal/mol

Physical Properties
Molecular Weight: 327.368 g/mol	logS: -4.66816	SlogP: 3.2527	Reactive groups: 0

Topological Properties
Globularity: 0.00919376	Sterimol/B1: 2.53263	Sterimol/B2: 3.25947	Sterimol/B3: 3.3249
Sterimol/B4: 4.6773	Sterimol/L: 20.0394

Surface and Volume Properties
Accessible surface: 569.762	Positive charged surface: 366.417	Negative charged surface: 203.345	Volume: 288.5
Hydrophobic surface: 424.851	Hydrophilic surface: 144.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.