MMsINC Database Search


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MMsINC code: MMs02166038

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S(\C(=N/N)\N)Cc1ccc(cc1)C

InChI:

InChI=1/C9H13N3S/c1-7-2-4-8(5-3-7)6-13-9(10)12-11/h2-5H,6,11H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4702 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -3.33945	SlogP: 1.68302	Reactive groups: 0

Topological Properties
Globularity: 0.0663327	Sterimol/B1: 3.53554	Sterimol/B2: 3.54839	Sterimol/B3: 3.61607
Sterimol/B4: 3.6204	Sterimol/L: 13.9692

Surface and Volume Properties
Accessible surface: 423.946	Positive charged surface: 259.791	Negative charged surface: 164.155	Volume: 193.75
Hydrophobic surface: 243.197	Hydrophilic surface: 180.749

Pharmacophoric Properties
Hydrogen bond donors: 2	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.