MMsINC Database Search


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MMsINC code: MMs00703662

Type: Tautomer
Formula: C₁₀H₁₄N₆S

SMILES:

S(CCNCc1cccnc1)c1nnnn1C

InChI:

InChI=1/C10H14N6S/c1-16-10(13-14-15-16)17-6-5-12-8-9-3-2-4-11-7-9/h2-4,7,12H,5-6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3912 kcal/mol

Physical Properties
Molecular Weight: 250.33 g/mol	logS: -1.12931	SlogP: 1.1126	Reactive groups: 0

Topological Properties
Globularity: 0.0462646	Sterimol/B1: 2.74365	Sterimol/B2: 3.40323	Sterimol/B3: 3.81023
Sterimol/B4: 5.05396	Sterimol/L: 16.9318

Surface and Volume Properties
Accessible surface: 492.901	Positive charged surface: 328.73	Negative charged surface: 129.272	Volume: 235.375
Hydrophobic surface: 369.754	Hydrophilic surface: 123.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00703661
CHEMBRIDGE-ZINC02181795