MMsINC Database Search


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MMsINC code: MMs01973374

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

S(C1CCCCC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C17H18N4S/c1-3-7-13(8-4-1)21-16-15(11-20-21)17(19-12-18-16)22-14-9-5-2-6-10-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8948 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -5.85663	SlogP: 4.2403	Reactive groups: 0

Topological Properties
Globularity: 0.024705	Sterimol/B1: 3.04126	Sterimol/B2: 3.26912	Sterimol/B3: 3.35342
Sterimol/B4: 5.37455	Sterimol/L: 17.4876

Surface and Volume Properties
Accessible surface: 549.819	Positive charged surface: 367.244	Negative charged surface: 176.551	Volume: 296.5
Hydrophobic surface: 468.388	Hydrophilic surface: 81.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.