MMsINC Database Search


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MMsINC code: MMs02045238

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

S(CC=C)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C16H16N4S/c1-4-7-21-16-13-9-19-20(15(13)17-10-18-16)14-6-5-11(2)8-12(14)3/h4-6,8-10H,1,7H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8922 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -5.51611	SlogP: 3.71044	Reactive groups: 0

Topological Properties
Globularity: 0.031653	Sterimol/B1: 2.9682	Sterimol/B2: 3.38697	Sterimol/B3: 3.55305
Sterimol/B4: 5.44931	Sterimol/L: 18.4151

Surface and Volume Properties
Accessible surface: 549.48	Positive charged surface: 345.309	Negative charged surface: 199.817	Volume: 290.375
Hydrophobic surface: 404.648	Hydrophilic surface: 144.832

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.