MMsINC Database Search


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MMsINC code: MMs02814967

Type: Neutral
Formula: C₁₀H₁₂N₄O₂S

SMILES:

Sc1[nH]c2c(n1)N(C1CC1)C(=O)N(CC)C2=O

InChI:

InChI=1/C10H12N4O2S/c1-2-13-8(15)6-7(12-9(17)11-6)14(10(13)16)5-3-4-5/h5H,2-4H2,1H3,(H2,11,12,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9234 kcal/mol

Physical Properties
Molecular Weight: 252.298 g/mol	logS: -3.29363	SlogP: 1.2629	Reactive groups: 0

Topological Properties
Globularity: 0.0917437	Sterimol/B1: 2.13276	Sterimol/B2: 3.86716	Sterimol/B3: 4.66545
Sterimol/B4: 5.44396	Sterimol/L: 12.2811

Surface and Volume Properties
Accessible surface: 441.234	Positive charged surface: 265.036	Negative charged surface: 176.198	Volume: 219
Hydrophobic surface: 206.441	Hydrophilic surface: 234.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.