MMsINC Database Search


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MMsINC code: MMs01973132

Type: Neutral
Formula: C₉H₉N₃OS

SMILES:

S=C1NCC(=O)N1Cc1ncccc1

InChI:

InChI=1/C9H9N3OS/c13-8-5-11-9(14)12(8)6-7-3-1-2-4-10-7/h1-4H,5-6H2,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6568 kcal/mol

Physical Properties
Molecular Weight: 207.257 g/mol	logS: -1.93213	SlogP: 0.5647	Reactive groups: 0

Topological Properties
Globularity: 0.152231	Sterimol/B1: 2.57602	Sterimol/B2: 4.14538	Sterimol/B3: 4.25302
Sterimol/B4: 4.84636	Sterimol/L: 11.3205

Surface and Volume Properties
Accessible surface: 389.492	Positive charged surface: 244.114	Negative charged surface: 145.378	Volume: 186.625
Hydrophobic surface: 224.645	Hydrophilic surface: 164.847

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.