MMsINC Database Search


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MMsINC code: MMs02795515

Type: Neutral
Formula: C₈H₉N₅S

SMILES:

S(C)c1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C8H9N5S/c1-14-8-12-11-7(13(8)9)6-3-2-4-10-5-6/h2-5H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3046 kcal/mol

Physical Properties
Molecular Weight: 207.261 g/mol	logS: -3.01397	SlogP: 0.7758	Reactive groups: 0

Topological Properties
Globularity: 0.0134355	Sterimol/B1: 2.38749	Sterimol/B2: 2.45803	Sterimol/B3: 3.31842
Sterimol/B4: 4.51618	Sterimol/L: 14.0636

Surface and Volume Properties
Accessible surface: 395.131	Positive charged surface: 233.896	Negative charged surface: 161.236	Volume: 184.875
Hydrophobic surface: 243.449	Hydrophilic surface: 151.682

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.