MMsINC Database Search


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MMsINC code: MMs03511535

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

s1cc(nc1Nc1cccnc1)C

InChI:

InChI=1/C9H9N3S/c1-7-6-13-9(11-7)12-8-3-2-4-10-5-8/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9887 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -1.53182	SlogP: 2.59012	Reactive groups: 0

Topological Properties
Globularity: 0.025972	Sterimol/B1: 2.61007	Sterimol/B2: 2.82759	Sterimol/B3: 3.26564
Sterimol/B4: 3.86568	Sterimol/L: 12.9434

Surface and Volume Properties
Accessible surface: 386.774	Positive charged surface: 241.458	Negative charged surface: 145.317	Volume: 179.375
Hydrophobic surface: 322.167	Hydrophilic surface: 64.607

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.