MMsINC Database Search


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MMsINC code: MMs02440278

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S

SMILES:

S=C(N\N=C/c1nccc2c1cc(OC)c(OC)c2)N

InChI:

InChI=1/C13H14N4O2S/c1-18-11-5-8-3-4-15-10(7-16-17-13(14)20)9(8)6-12(11)19-2/h3-7H,1-2H3,(H3,14,17,20)/b16-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7507 kcal/mol

Physical Properties
Molecular Weight: 290.347 g/mol	logS: -3.44438	SlogP: 1.4191	Reactive groups: 0

Topological Properties
Globularity: 0.00993935	Sterimol/B1: 2.41088	Sterimol/B2: 2.80837	Sterimol/B3: 3.71515
Sterimol/B4: 7.12307	Sterimol/L: 15.9432

Surface and Volume Properties
Accessible surface: 518.149	Positive charged surface: 357.71	Negative charged surface: 148.964	Volume: 261.625
Hydrophobic surface: 311.009	Hydrophilic surface: 207.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.