MMsINC Database Search


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MMsINC code: MMs02040783

Type: Tautomer
Formula: C₁₅H₁₂N₆

SMILES:

[nH]1c2c(nc1-c1nnnn1-c1ccccc1C)cccc2

InChI:

InChI=1/C15H12N6/c1-10-6-2-5-9-13(10)21-15(18-19-20-21)14-16-11-7-3-4-8-12(11)17-14/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9393 kcal/mol

Physical Properties
Molecular Weight: 276.303 g/mol	logS: -4.57844	SlogP: 2.51402	Reactive groups: 0

Topological Properties
Globularity: 0.076492	Sterimol/B1: 2.43033	Sterimol/B2: 4.66211	Sterimol/B3: 4.72547
Sterimol/B4: 5.75537	Sterimol/L: 13.7047

Surface and Volume Properties
Accessible surface: 478.558	Positive charged surface: 248.358	Negative charged surface: 197.667	Volume: 257.375
Hydrophobic surface: 411.272	Hydrophilic surface: 67.286

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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Parent related molecule:

MMs02040782
IFLAB-ZINC04317852