MMsINC Database Search


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MMsINC code: MMs00116341

Type: Tautomer
Formula: C₂₁H₁₅N₅

SMILES:

[nH]1c2c(nc1-c1c(n[nH]c1-c1cccnc1)-c1ccccc1)cccc2

InChI:

InChI=1/C21H15N5/c1-2-7-14(8-3-1)19-18(20(26-25-19)15-9-6-12-22-13-15)21-23-16-10-4-5-11-17(16)24-21/h1-13H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2679 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.4585	SlogP: 4.682	Reactive groups: 0

Topological Properties
Globularity: 0.0540415	Sterimol/B1: 2.86533	Sterimol/B2: 3.30796	Sterimol/B3: 4.33085
Sterimol/B4: 8.22449	Sterimol/L: 15.3073

Surface and Volume Properties
Accessible surface: 565.439	Positive charged surface: 337.397	Negative charged surface: 228.042	Volume: 323.25
Hydrophobic surface: 482.63	Hydrophilic surface: 82.809

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

search links for this molecule:

Parent related molecule:

MMs00116340
ASINEX-ZINC00312310