MMsINC Database Search


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MMsINC code: MMs01423366

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

s1c2ncnc(NCCOc3ccccc3OC)c2cc1

InChI:

InChI=1/C15H15N3O2S/c1-19-12-4-2-3-5-13(12)20-8-7-16-14-11-6-9-21-15(11)18-10-17-14/h2-6,9-10H,7-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5299 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.55549	SlogP: 3.1908	Reactive groups: 0

Topological Properties
Globularity: 0.100104	Sterimol/B1: 2.18833	Sterimol/B2: 2.19177	Sterimol/B3: 5.35176
Sterimol/B4: 6.93393	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 554.762	Positive charged surface: 358.038	Negative charged surface: 191.593	Volume: 279.875
Hydrophobic surface: 455.902	Hydrophilic surface: 98.86

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.