MMsINC Database Search


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MMsINC code: MMs02841775

Type: Neutral
Formula: C₁₃H₁₆N₄O₃S

SMILES:

S1\C(\CCOC1=O)=C(/N(Cc1cnc(nc1N)C)C=O)\C

InChI:

InChI=1/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4461 kcal/mol

Physical Properties
Molecular Weight: 308.362 g/mol	logS: -1.78393	SlogP: 2.09702	Reactive groups: 0

Topological Properties
Globularity: 0.203274	Sterimol/B1: 3.98032	Sterimol/B2: 3.99399	Sterimol/B3: 4.76302
Sterimol/B4: 5.87331	Sterimol/L: 13.5155

Surface and Volume Properties
Accessible surface: 490.652	Positive charged surface: 301.614	Negative charged surface: 189.038	Volume: 273.375
Hydrophobic surface: 272.335	Hydrophilic surface: 218.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.