MMsINC Database Search


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MMsINC code: MMs03013002

Type: Neutral
Formula: C₁₃H₁₂N₄S

SMILES:

s1c2ncnc(NCCc3ncccc3)c2cc1

InChI:

InChI=1/C13H12N4S/c1-2-6-14-10(3-1)4-7-15-12-11-5-8-18-13(11)17-9-16-12/h1-3,5-6,8-9H,4,7H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4147 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.38454	SlogP: 2.74087	Reactive groups: 0

Topological Properties
Globularity: 0.0345577	Sterimol/B1: 2.15635	Sterimol/B2: 3.33301	Sterimol/B3: 3.81164
Sterimol/B4: 5.66122	Sterimol/L: 15.9539

Surface and Volume Properties
Accessible surface: 482.648	Positive charged surface: 294.564	Negative charged surface: 182.696	Volume: 241
Hydrophobic surface: 388.525	Hydrophilic surface: 94.123

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.