MMsINC Database Search


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MMsINC code: MMs01531745

Type: Neutral
Formula: C₉H₉N₃OS

SMILES:

s1ccnc1NC(=O)c1n(ccc1)C

InChI:

InChI=1/C9H9N3OS/c1-12-5-2-3-7(12)8(13)11-9-10-4-6-14-9/h2-6H,1H3,(H,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.268 kcal/mol

Physical Properties
Molecular Weight: 207.257 g/mol	logS: -1.31639	SlogP: 2.0931	Reactive groups: 0

Topological Properties
Globularity: 0.00803701	Sterimol/B1: 1.969	Sterimol/B2: 2.08712	Sterimol/B3: 2.49623
Sterimol/B4: 5.9282	Sterimol/L: 13.0793

Surface and Volume Properties
Accessible surface: 393.571	Positive charged surface: 240.003	Negative charged surface: 153.568	Volume: 186.125
Hydrophobic surface: 304.19	Hydrophilic surface: 89.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.