MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02460021

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S=C1NC(=Nc2n(cnc12)C1CC(CO)C(O)C1)N

InChI:

InChI=1/C11H15N5O2S/c12-11-14-9-8(10(19)15-11)13-4-16(9)6-1-5(3-17)7(18)2-6/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9978 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -2.57798	SlogP: -0.4922	Reactive groups: 0

Topological Properties
Globularity: 0.0928719	Sterimol/B1: 3.2258	Sterimol/B2: 3.42064	Sterimol/B3: 4.03217
Sterimol/B4: 6.16698	Sterimol/L: 14.6121

Surface and Volume Properties
Accessible surface: 486.976	Positive charged surface: 335.965	Negative charged surface: 151.011	Volume: 244.125
Hydrophobic surface: 196.49	Hydrophilic surface: 290.486

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

Ions/Tautomers related molecules: no related molecules available.