MMsINC Database Search


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MMsINC code: MMs02558976

Type: Neutral
Formula: C₉H₉N₅S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)C

InChI:

InChI=1/C9H9N5S/c1-7-12-13-9(15)14(7)11-6-8-3-2-4-10-5-8/h2-6H,1H3,(H,13,15)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3721 kcal/mol

Physical Properties
Molecular Weight: 219.272 g/mol	logS: -2.2384	SlogP: 1.15242	Reactive groups: 0

Topological Properties
Globularity: 0.113932	Sterimol/B1: 2.00782	Sterimol/B2: 3.11466	Sterimol/B3: 3.94496
Sterimol/B4: 7.41887	Sterimol/L: 12.6536

Surface and Volume Properties
Accessible surface: 429.311	Positive charged surface: 250.25	Negative charged surface: 179.062	Volume: 200.75
Hydrophobic surface: 295.095	Hydrophilic surface: 134.216

Pharmacophoric Properties
Hydrogen bond donors: 0	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.