MMsINC Database Search


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MMsINC code: MMs00913526

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C1OC(=NN1)c1cc(nc2c1cccc2)CCCC

InChI:

InChI=1/C15H15N3OS/c1-2-3-6-10-9-12(14-17-18-15(20)19-14)11-7-4-5-8-13(11)16-10/h4-5,7-9H,2-3,6H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1587 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -5.85841	SlogP: 3.14367	Reactive groups: 0

Topological Properties
Globularity: 0.0371262	Sterimol/B1: 2.48463	Sterimol/B2: 4.25427	Sterimol/B3: 6.51301
Sterimol/B4: 6.9455	Sterimol/L: 14.9993

Surface and Volume Properties
Accessible surface: 529.232	Positive charged surface: 299.571	Negative charged surface: 225.465	Volume: 270.625
Hydrophobic surface: 335.783	Hydrophilic surface: 193.449

Pharmacophoric Properties
Hydrogen bond donors: 1	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.