MMsINC Database Search


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MMsINC code: MMs02272030

Type: Neutral
Formula: C₈H₁₁N₅O₂S

SMILES:

S=C1NC(=Nc2ncn(c12)CC(O)CO)N

InChI:

InChI=1/C8H11N5O2S/c9-8-11-6-5(7(16)12-8)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2H2,(H3,9,11,12,16)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.97594 kcal/mol

Physical Properties
Molecular Weight: 241.275 g/mol	logS: -1.94927	SlogP: -1.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0557625	Sterimol/B1: 2.25938	Sterimol/B2: 3.0533	Sterimol/B3: 3.23477
Sterimol/B4: 6.85099	Sterimol/L: 13.008

Surface and Volume Properties
Accessible surface: 411.757	Positive charged surface: 276.358	Negative charged surface: 135.399	Volume: 203
Hydrophobic surface: 110.943	Hydrophilic surface: 300.814

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.