MMsINC Database Search


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MMsINC code: MMs00115153

Type: Neutral
Formula: C₁₁H₁₂N₄OS

SMILES:

s1c(nnc1NC(=O)C(C)C)-c1ccncc1

InChI:

InChI=1/C11H12N4OS/c1-7(2)9(16)13-11-15-14-10(17-11)8-3-5-12-6-4-8/h3-7H,1-2H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0586 kcal/mol

Physical Properties
Molecular Weight: 248.31 g/mol	logS: -3.3636	SlogP: 2.1946	Reactive groups: 0

Topological Properties
Globularity: 0.017791	Sterimol/B1: 2.45543	Sterimol/B2: 2.45797	Sterimol/B3: 3.56343
Sterimol/B4: 4.77075	Sterimol/L: 15.6744

Surface and Volume Properties
Accessible surface: 463.401	Positive charged surface: 288.742	Negative charged surface: 174.658	Volume: 227.125
Hydrophobic surface: 317.448	Hydrophilic surface: 145.953

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.