MMsINC Database Search


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MMsINC code: MMs00586535

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)NCc1cccnc1

InChI:

InChI=1/C14H15N3OS/c1-18-13-6-2-5-12(8-13)17-14(19)16-10-11-4-3-7-15-9-11/h2-9H,10H2,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1625 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -3.20497	SlogP: 2.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0300676	Sterimol/B1: 2.40591	Sterimol/B2: 3.05122	Sterimol/B3: 3.52232
Sterimol/B4: 5.50925	Sterimol/L: 17.5008

Surface and Volume Properties
Accessible surface: 518.504	Positive charged surface: 352.528	Negative charged surface: 165.976	Volume: 263.75
Hydrophobic surface: 398.186	Hydrophilic surface: 120.318

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.