MMsINC Database Search


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MMsINC code: MMs03430724

Type: Neutral
Formula: C₁₃H₁₂N₄O₂S

SMILES:

S(c1cc(OC)ccc1OC)c1ncnc2[nH]cnc12

InChI:

InChI=1/C13H12N4O2S/c1-18-8-3-4-9(19-2)10(5-8)20-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4073 kcal/mol

Physical Properties
Molecular Weight: 288.331 g/mol	logS: -4.72922	SlogP: 2.5213	Reactive groups: 0

Topological Properties
Globularity: 0.0948257	Sterimol/B1: 2.39295	Sterimol/B2: 4.16762	Sterimol/B3: 4.21608
Sterimol/B4: 7.40259	Sterimol/L: 14.8433

Surface and Volume Properties
Accessible surface: 497.983	Positive charged surface: 383.227	Negative charged surface: 114.756	Volume: 255.625
Hydrophobic surface: 350.033	Hydrophilic surface: 147.95

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.