MMsINC Database Search


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MMsINC code: MMs00244322

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(CC(=O)NC1CC1)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C17H17N5O2S/c23-15(19-13-5-6-13)11-25-17-21-20-16(12-3-1-7-18-9-12)22(17)10-14-4-2-8-24-14/h1-4,7-9,13H,5-6,10-11H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4751 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -5.17247	SlogP: 2.6185	Reactive groups: 0

Topological Properties
Globularity: 0.03137	Sterimol/B1: 3.4554	Sterimol/B2: 3.47238	Sterimol/B3: 4.43979
Sterimol/B4: 6.87388	Sterimol/L: 18.729

Surface and Volume Properties
Accessible surface: 607.209	Positive charged surface: 376.586	Negative charged surface: 230.623	Volume: 325.875
Hydrophobic surface: 430.681	Hydrophilic surface: 176.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.