MMsINC Database Search


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MMsINC code: MMs00093264

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

s1ccnc1NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C12H15N3S/c1-15(2)11-5-3-10(4-6-11)9-14-12-13-7-8-16-12/h3-8H,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7902 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -2.34802	SlogP: 3.0876	Reactive groups: 0

Topological Properties
Globularity: 0.0458023	Sterimol/B1: 2.3555	Sterimol/B2: 3.09446	Sterimol/B3: 3.64214
Sterimol/B4: 4.89184	Sterimol/L: 15.8702

Surface and Volume Properties
Accessible surface: 473.088	Positive charged surface: 330.604	Negative charged surface: 142.484	Volume: 232.5
Hydrophobic surface: 421.813	Hydrophilic surface: 51.275

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