MMsINC Database Search


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MMsINC code: MMs02292055

Type: Neutral
Formula: C₈H₁₀N₆O₂S

SMILES:

S=C(Nc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)N

InChI:

InChI=1/C8H10N6O2S/c1-13-4-3(5(15)14(2)8(13)16)10-7(11-4)12-6(9)17/h1-2H3,(H4,9,10,11,12,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.16345 kcal/mol

Physical Properties
Molecular Weight: 254.274 g/mol	logS: -2.58043	SlogP: -0.293	Reactive groups: 0

Topological Properties
Globularity: 0.0122279	Sterimol/B1: 1.99202	Sterimol/B2: 2.30084	Sterimol/B3: 2.50951
Sterimol/B4: 7.07464	Sterimol/L: 13.3862

Surface and Volume Properties
Accessible surface: 423.031	Positive charged surface: 301.145	Negative charged surface: 121.885	Volume: 207.25
Hydrophobic surface: 145.457	Hydrophilic surface: 277.574

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.