MMsINC Database Search


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MMsINC code: MMs03363566

Type: Neutral
Formula: C₉H₈N₄OS

SMILES:

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

InChI:

InChI=1/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2179 kcal/mol

Physical Properties
Molecular Weight: 220.256 g/mol	logS: -3.08094	SlogP: 2.2008	Reactive groups: 0

Topological Properties
Globularity: 0.00294814	Sterimol/B1: 2.32399	Sterimol/B2: 2.34201	Sterimol/B3: 3.26697
Sterimol/B4: 5.82351	Sterimol/L: 13.4154

Surface and Volume Properties
Accessible surface: 420.506	Positive charged surface: 210.869	Negative charged surface: 203.794	Volume: 190.75
Hydrophobic surface: 202.926	Hydrophilic surface: 217.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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.