MMsINC Database Search


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MMsINC code: MMs00611605

Type: Neutral
Formula: C₁₂H₁₁N₅S

SMILES:

Sc1nnc(n1\N=C\c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C12H11N5S/c1-8-15-16-12(18)17(8)14-7-9-6-13-11-5-3-2-4-10(9)11/h2-7,13H,1H3,(H,16,18)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5596 kcal/mol

Physical Properties
Molecular Weight: 257.321 g/mol	logS: -3.78644	SlogP: 2.23872	Reactive groups: 0

Topological Properties
Globularity: 0.178437	Sterimol/B1: 2.12654	Sterimol/B2: 4.50158	Sterimol/B3: 4.85286
Sterimol/B4: 7.38226	Sterimol/L: 13.1528

Surface and Volume Properties
Accessible surface: 476.992	Positive charged surface: 238.904	Negative charged surface: 232.409	Volume: 236
Hydrophobic surface: 311.741	Hydrophilic surface: 165.251

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.