MMsINC Database Search


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MMsINC code: MMs01413288

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

s1c2ncnc(Nc3cc(OC)ccc3OC)c2cc1

InChI:

InChI=1/C14H13N3O2S/c1-18-9-3-4-12(19-2)11(7-9)17-13-10-5-6-20-14(10)16-8-15-13/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0014 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -4.58501	SlogP: 3.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0310647	Sterimol/B1: 2.27884	Sterimol/B2: 2.55585	Sterimol/B3: 3.34708
Sterimol/B4: 8.67153	Sterimol/L: 14.1211

Surface and Volume Properties
Accessible surface: 505.592	Positive charged surface: 335.488	Negative charged surface: 165.26	Volume: 258.875
Hydrophobic surface: 414.364	Hydrophilic surface: 91.228

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.