MMsINC Database Search


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MMsINC code: MMs01090177

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S1C(CN=C1Nc1nccc(c1)C)(C)C

InChI:

InChI=1/C11H15N3S/c1-8-4-5-12-9(6-8)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)=35.9161 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.05988	SlogP: 2.68332	Reactive groups: 0

Topological Properties
Globularity: 0.0541451	Sterimol/B1: 3.21397	Sterimol/B2: 3.57225	Sterimol/B3: 3.67486
Sterimol/B4: 4.93557	Sterimol/L: 14.0145

Surface and Volume Properties
Accessible surface: 449.103	Positive charged surface: 312.214	Negative charged surface: 136.889	Volume: 220.5
Hydrophobic surface: 333.294	Hydrophilic surface: 115.809

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.