MMsINC Database Search


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MMsINC code: MMs00704765

Type: Neutral
Formula: C₉H₁₃N₃OS

SMILES:

S=C(Nc1ncccc1)NCCOC

InChI:

InChI=1/C9H13N3OS/c1-13-7-6-11-9(14)12-8-4-2-3-5-10-8/h2-5H,6-7H2,1H3,(H2,10,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0189 kcal/mol

Physical Properties
Molecular Weight: 211.289 g/mol	logS: -1.84059	SlogP: 1.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0204983	Sterimol/B1: 2.34796	Sterimol/B2: 2.97628	Sterimol/B3: 3.38102
Sterimol/B4: 5.18615	Sterimol/L: 15.017

Surface and Volume Properties
Accessible surface: 434.807	Positive charged surface: 322.251	Negative charged surface: 112.556	Volume: 201.375
Hydrophobic surface: 327.421	Hydrophilic surface: 107.386

Pharmacophoric Properties
Hydrogen bond donors: 2	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.