MMsINC Database Search


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MMsINC code: MMs00382730

Type: Neutral
Formula: C₁₇H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2cccnc2n1C

InChI:

InChI=1/C17H19N5OS/c1-21(2)13-8-6-12(7-9-13)19-15(23)11-24-17-20-14-5-4-10-18-16(14)22(17)3/h4-10H,11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.748 kcal/mol

Physical Properties
Molecular Weight: 341.439 g/mol	logS: -5.22449	SlogP: 3.1243	Reactive groups: 0

Topological Properties
Globularity: 0.0122803	Sterimol/B1: 2.04042	Sterimol/B2: 2.54763	Sterimol/B3: 3.5116
Sterimol/B4: 7.12372	Sterimol/L: 20.4926

Surface and Volume Properties
Accessible surface: 617.319	Positive charged surface: 459.726	Negative charged surface: 157.593	Volume: 324
Hydrophobic surface: 511.729	Hydrophilic surface: 105.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.