MMsINC Database Search


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MMsINC code: MMs02290918

Type: Neutral
Formula: C₁₅H₁₈N₆S

SMILES:

S=C(N(CCc1ncccc1)C)NNC(=C)c1nccnc1

InChI:

InChI=1/C15H18N6S/c1-12(14-11-16-8-9-18-14)19-20-15(22)21(2)10-6-13-5-3-4-7-17-13/h3-5,7-9,11,19H,1,6,10H2,2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.425 kcal/mol

Physical Properties
Molecular Weight: 314.417 g/mol	logS: -1.15811	SlogP: 1.39587	Reactive groups: 1

Topological Properties
Globularity: 0.0265442	Sterimol/B1: 2.21886	Sterimol/B2: 2.49073	Sterimol/B3: 3.25437
Sterimol/B4: 8.82785	Sterimol/L: 17.2913

Surface and Volume Properties
Accessible surface: 576.444	Positive charged surface: 395.928	Negative charged surface: 180.516	Volume: 302.625
Hydrophobic surface: 432.992	Hydrophilic surface: 143.452

Pharmacophoric Properties
Hydrogen bond donors: 2	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.