MMsINC Database Search


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MMsINC code: MMs02240514

Type: Tautomer
Formula: C₈H₁₁N₅S

SMILES:

S(C)c1nc(N(C)C)c2nc[nH]c2n1

InChI:

InChI=1/C8H11N5S/c1-13(2)7-5-6(10-4-9-5)11-8(12-7)14-3/h4H,1-3H3,(H,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1205 kcal/mol

Physical Properties
Molecular Weight: 209.277 g/mol	logS: -3.33375	SlogP: 1.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0507606	Sterimol/B1: 2.31876	Sterimol/B2: 2.3983	Sterimol/B3: 3.51831
Sterimol/B4: 7.80537	Sterimol/L: 11.911

Surface and Volume Properties
Accessible surface: 403.025	Positive charged surface: 318.126	Negative charged surface: 84.899	Volume: 190.25
Hydrophobic surface: 291.636	Hydrophilic surface: 111.389

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02240513
NCID-ZINC01583694