MMsINC Database Search


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MMsINC code: MMs03243761

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S(c1ccc(N)cc1)c1nc(nc(c1)C)C

InChI:

InChI=1/C12H13N3S/c1-8-7-12(15-9(2)14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3833 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -3.47082	SlogP: 2.82684	Reactive groups: 0

Topological Properties
Globularity: 0.0907288	Sterimol/B1: 3.5754	Sterimol/B2: 3.82036	Sterimol/B3: 4.16226
Sterimol/B4: 5.18361	Sterimol/L: 13.8877

Surface and Volume Properties
Accessible surface: 462.009	Positive charged surface: 287.378	Negative charged surface: 174.631	Volume: 225.5
Hydrophobic surface: 340.664	Hydrophilic surface: 121.345

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.