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MMsINC code: MMs00731440

Type: Neutral
Formula: C₁₈H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1C)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N5O2S/c1-23-17(14-10-19-15-7-3-2-6-13(14)15)21-22-18(23)26-11-16(24)20-9-12-5-4-8-25-12/h2-8,10,19H,9,11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3097 kcal/mol

Physical Properties
Molecular Weight: 367.433 g/mol	logS: -6.16813	SlogP: 3.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0216968	Sterimol/B1: 2.23841	Sterimol/B2: 2.447	Sterimol/B3: 4.34841
Sterimol/B4: 7.92044	Sterimol/L: 20.481

Surface and Volume Properties
Accessible surface: 644.497	Positive charged surface: 363.036	Negative charged surface: 275.919	Volume: 337
Hydrophobic surface: 462.771	Hydrophilic surface: 181.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.