MMsINC Database Search


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MMsINC code: MMs02687507

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S(Cc1ccccc1)c1nc(cc(n1)N)C

InChI:

InChI=1/C12H13N3S/c1-9-7-11(13)15-12(14-9)16-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4539 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -4.02431	SlogP: 2.92592	Reactive groups: 0

Topological Properties
Globularity: 0.0647083	Sterimol/B1: 2.39716	Sterimol/B2: 3.61715	Sterimol/B3: 3.61846
Sterimol/B4: 6.52843	Sterimol/L: 15.0585

Surface and Volume Properties
Accessible surface: 469.559	Positive charged surface: 283.436	Negative charged surface: 186.123	Volume: 225.75
Hydrophobic surface: 330.868	Hydrophilic surface: 138.691

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.