MMsINC Database Search


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MMsINC code: MMs00609139

Type: Tautomer
Formula: C₁₁H₁₁N₅S

SMILES:

S=C(NC)C(C#N)c1nc2cccnc2n1C

InChI:

InChI=1/C11H11N5S/c1-13-11(17)7(6-12)9-15-8-4-3-5-14-10(8)16(9)2/h3-5,7H,1-2H3,(H,13,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9094 kcal/mol

Physical Properties
Molecular Weight: 245.31 g/mol	logS: -3.20382	SlogP: 1.48148	Reactive groups: 0

Topological Properties
Globularity: 0.106517	Sterimol/B1: 2.52524	Sterimol/B2: 3.26323	Sterimol/B3: 5.64667
Sterimol/B4: 6.15128	Sterimol/L: 13.8011

Surface and Volume Properties
Accessible surface: 458.835	Positive charged surface: 309.819	Negative charged surface: 149.016	Volume: 226.625
Hydrophobic surface: 301.884	Hydrophilic surface: 156.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00609138
CHEMBRIDGE-ZINC00352577