MMsINC Database Search


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MMsINC code: MMs00583326

Type: Neutral
Formula: C₁₆H₁₆N₆S

SMILES:

Sc1nnc(n1\N=C/c1ccc(N(C)C)cc1)-c1ccncc1

InChI:

InChI=1/C16H16N6S/c1-21(2)14-5-3-12(4-6-14)11-18-22-15(19-20-16(22)23)13-7-9-17-10-8-13/h3-11H,1-2H3,(H,20,23)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.997 kcal/mol

Physical Properties
Molecular Weight: 324.412 g/mol	logS: -4.85918	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.18783	Sterimol/B1: 3.73606	Sterimol/B2: 3.90144	Sterimol/B3: 5.53408
Sterimol/B4: 5.99609	Sterimol/L: 14.2146

Surface and Volume Properties
Accessible surface: 538.774	Positive charged surface: 359.39	Negative charged surface: 179.385	Volume: 304.375
Hydrophobic surface: 400.478	Hydrophilic surface: 138.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.