MMsINC Database Search


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MMsINC code: MMs00697734

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1cc(nc1NC(=O)c1cccnc1)-c1ccccc1OCC

InChI:

InChI=1/C17H15N3O2S/c1-2-22-15-8-4-3-7-13(15)14-11-23-17(19-14)20-16(21)12-6-5-9-18-10-12/h3-11H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9561 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -4.34087	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.00489571	Sterimol/B1: 2.37765	Sterimol/B2: 2.38091	Sterimol/B3: 2.53789
Sterimol/B4: 8.60567	Sterimol/L: 17.2411

Surface and Volume Properties
Accessible surface: 556.092	Positive charged surface: 341.164	Negative charged surface: 214.928	Volume: 303.5
Hydrophobic surface: 472.981	Hydrophilic surface: 83.111

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.