MMsINC Database Search


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MMsINC code: MMs00281549

Type: Tautomer
Formula: C₁₀H₁₀N₆S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnnn1C

InChI:

InChI=1/C10H10N6S/c1-16-10(13-14-15-16)17-6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5191 kcal/mol

Physical Properties
Molecular Weight: 246.298 g/mol	logS: -2.87203	SlogP: 2.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0750048	Sterimol/B1: 2.21114	Sterimol/B2: 3.15886	Sterimol/B3: 4.38646
Sterimol/B4: 5.12079	Sterimol/L: 14.9097

Surface and Volume Properties
Accessible surface: 461.595	Positive charged surface: 255.397	Negative charged surface: 171.299	Volume: 219
Hydrophobic surface: 326.015	Hydrophilic surface: 135.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00281548
ASINEX-ZINC02940464