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MMsINC code: MMs01711250

Type: Neutral
Formula: C₁₇H₁₉N₅OS

SMILES:

s1c2nc(nc(NCCNC(=O)C)c2c(C)c1C)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1491 kcal/mol

Physical Properties
Molecular Weight: 341.439 g/mol	logS: -4.7417	SlogP: 2.91814	Reactive groups: 0

Topological Properties
Globularity: 0.0153854	Sterimol/B1: 2.51548	Sterimol/B2: 2.61252	Sterimol/B3: 3.51634
Sterimol/B4: 11.2857	Sterimol/L: 15.5089

Surface and Volume Properties
Accessible surface: 606.894	Positive charged surface: 384.1	Negative charged surface: 211.992	Volume: 323
Hydrophobic surface: 491.373	Hydrophilic surface: 115.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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.