MMsINC Database Search


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MMsINC code: MMs02191004

Type: Neutral
Formula: C₁₅H₁₃N₅OS

SMILES:

S=C(NNc1ccccc1)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H13N5OS/c21-14-13(11-8-4-5-9-12(11)16-14)18-20-15(22)19-17-10-6-2-1-3-7-10/h1-9,17H,(H,16,18,21)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.93 kcal/mol

Physical Properties
Molecular Weight: 311.369 g/mol	logS: -4.63585	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.00242669	Sterimol/B1: 2.14494	Sterimol/B2: 2.81817	Sterimol/B3: 3.81427
Sterimol/B4: 6.77022	Sterimol/L: 17.3636

Surface and Volume Properties
Accessible surface: 548.453	Positive charged surface: 263.945	Negative charged surface: 284.508	Volume: 281.25
Hydrophobic surface: 349.069	Hydrophilic surface: 199.384

Pharmacophoric Properties
Hydrogen bond donors: 4	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.