MMsINC Database Search


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MMsINC code: MMs01644558

Type: Neutral
Formula: C₁₃H₉N₃O₂S

SMILES:

s1c2ncnc(Nc3cc4OCOc4cc3)c2cc1

InChI:

InChI=1/C13H9N3O2S/c1-2-10-11(18-7-17-10)5-8(1)16-12-9-3-4-19-13(9)15-6-14-12/h1-6H,7H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8569 kcal/mol

Physical Properties
Molecular Weight: 271.3 g/mol	logS: -4.43935	SlogP: 3.1636	Reactive groups: 0

Topological Properties
Globularity: 0.0227363	Sterimol/B1: 2.12721	Sterimol/B2: 3.2661	Sterimol/B3: 3.9301
Sterimol/B4: 4.81851	Sterimol/L: 15.3664

Surface and Volume Properties
Accessible surface: 463.261	Positive charged surface: 264.587	Negative charged surface: 192.28	Volume: 233.375
Hydrophobic surface: 327.711	Hydrophilic surface: 135.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.