MMsINC Database Search


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MMsINC code: MMs00800820

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S1C(CN=C1Nc1ncccc1C)(C)C

InChI:

InChI=1/C11H15N3S/c1-8-5-4-6-12-9(8)14-10-13-7-11(2,3)15-10/h4-6H,7H2,1-3H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4174 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -2.74643	SlogP: 2.68332	Reactive groups: 0

Topological Properties
Globularity: 0.0653825	Sterimol/B1: 2.01163	Sterimol/B2: 3.62316	Sterimol/B3: 3.6287
Sterimol/B4: 6.67451	Sterimol/L: 12.8501

Surface and Volume Properties
Accessible surface: 444.695	Positive charged surface: 304.078	Negative charged surface: 140.617	Volume: 219.875
Hydrophobic surface: 339.145	Hydrophilic surface: 105.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.