MMsINC Database Search


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MMsINC code: MMs00062429

Type: Neutral
Formula: C₈H₁₀N₄O₂S

SMILES:

Sc1nc2N(C)C(=O)NC(=O)c2n1CC

InChI:

InChI=1/C8H10N4O2S/c1-3-12-4-5(9-8(12)15)11(2)7(14)10-6(4)13/h3H2,1-2H3,(H,9,15)(H,10,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.3856 kcal/mol

Physical Properties
Molecular Weight: 226.26 g/mol	logS: -2.74125	SlogP: 0.7577	Reactive groups: 0

Topological Properties
Globularity: 0.0658213	Sterimol/B1: 2.09898	Sterimol/B2: 3.55474	Sterimol/B3: 3.80556
Sterimol/B4: 5.62743	Sterimol/L: 11.4199

Surface and Volume Properties
Accessible surface: 394.228	Positive charged surface: 248.842	Negative charged surface: 145.385	Volume: 191.75
Hydrophobic surface: 175.777	Hydrophilic surface: 218.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.