MMsINC Database Search


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MMsINC code: MMs00127237

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

s1c2ncnc(NCc3ccncc3)c2c(C)c1C

InChI:

InChI=1/C14H14N4S/c1-9-10(2)19-14-12(9)13(17-8-18-14)16-7-11-3-5-15-6-4-11/h3-6,8H,7H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5492 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -3.64401	SlogP: 3.58164	Reactive groups: 0

Topological Properties
Globularity: 0.0879351	Sterimol/B1: 2.70099	Sterimol/B2: 3.53484	Sterimol/B3: 3.70766
Sterimol/B4: 7.7508	Sterimol/L: 13.4426

Surface and Volume Properties
Accessible surface: 493.681	Positive charged surface: 327.561	Negative charged surface: 160.74	Volume: 255.75
Hydrophobic surface: 395.505	Hydrophilic surface: 98.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.