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MMsINC code: MMs02307307

Type: Ionized
Formula: C₁₀H₁₂N₅O₂S-

SMILES:

S(C(CCC)C(=O)[O-])c1nc(nc2[nH]cnc12)N

InChI:

InChI=1/C10H13N5O2S/c1-2-3-5(9(16)17)18-8-6-7(13-4-12-6)14-10(11)15-8/h4-5H,2-3H2,1H3,(H,16,17)(H3,11,12,13,14,15)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8493 kcal/mol

Physical Properties
Molecular Weight: 266.305 g/mol	logS: -4.42771	SlogP: -0.0542	Reactive groups: 0

Topological Properties
Globularity: 0.0757212	Sterimol/B1: 2.44735	Sterimol/B2: 4.65652	Sterimol/B3: 4.77539
Sterimol/B4: 4.92602	Sterimol/L: 13.725

Surface and Volume Properties
Accessible surface: 475.404	Positive charged surface: 316.763	Negative charged surface: 158.641	Volume: 229.625
Hydrophobic surface: 203.212	Hydrophilic surface: 272.192

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02307306
NCID-ZINC01671305