MMsINC Database Search


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MMsINC code: MMs00133180

Type: Neutral
Formula: C₁₆H₁₅N₅O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nncn1-c1ncccc1

InChI:

InChI=1/C16H15N5O2S/c1-23-13-7-3-2-6-12(13)19-15(22)10-24-16-20-18-11-21(16)14-8-4-5-9-17-14/h2-9,11H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.657 kcal/mol

Physical Properties
Molecular Weight: 341.395 g/mol	logS: -4.42432	SlogP: 2.4017	Reactive groups: 0

Topological Properties
Globularity: 0.0138963	Sterimol/B1: 2.34765	Sterimol/B2: 3.30452	Sterimol/B3: 3.5692
Sterimol/B4: 6.86582	Sterimol/L: 17.9325

Surface and Volume Properties
Accessible surface: 590.916	Positive charged surface: 389.185	Negative charged surface: 201.731	Volume: 308.875
Hydrophobic surface: 457.233	Hydrophilic surface: 133.683

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.