MMsINC Database Search


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MMsINC code: MMs02806067

Type: Neutral
Formula: C₉H₉N₃OS

SMILES:

s1c2cc(OC)ccc2nc1C(N)=N

InChI:

InChI=1/C9H9N3OS/c1-13-5-2-3-6-7(4-5)14-9(12-6)8(10)11/h2-4H,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9161 kcal/mol

Physical Properties
Molecular Weight: 207.257 g/mol	logS: -2.40507	SlogP: 1.58897	Reactive groups: 0

Topological Properties
Globularity: 0.00605009	Sterimol/B1: 2.37394	Sterimol/B2: 2.37645	Sterimol/B3: 3.85737
Sterimol/B4: 4.00745	Sterimol/L: 13.8594

Surface and Volume Properties
Accessible surface: 396.25	Positive charged surface: 250.897	Negative charged surface: 145.353	Volume: 185.5
Hydrophobic surface: 238.281	Hydrophilic surface: 157.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.