MMsINC Database Search


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MMsINC code: MMs03198924

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S=C(N=Nc1c2c([nH]c1O)cccc2)c1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(11-8-4-5-9-12(11)16-14)17-18-15(20)10-6-2-1-3-7-10/h1-9,16,19H/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5676 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -5.10152	SlogP: 4.3329	Reactive groups: 0

Topological Properties
Globularity: 0.014487	Sterimol/B1: 2.63223	Sterimol/B2: 2.74576	Sterimol/B3: 3.71815
Sterimol/B4: 5.57103	Sterimol/L: 16.5026

Surface and Volume Properties
Accessible surface: 511.731	Positive charged surface: 245.067	Negative charged surface: 261.18	Volume: 259.5
Hydrophobic surface: 377.502	Hydrophilic surface: 134.229

Pharmacophoric Properties
Hydrogen bond donors: 2	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.