MMsINC Database Search


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MMsINC code: MMs00370767

Type: Ionized
Formula: C₁₆H₁₆N₅O₂-

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNc1nnn[n-]1

InChI:

InChI=1/C16H16N5O2/c1-22-14-9-5-8-13(10-17-16-18-20-21-19-16)15(14)23-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1816 kcal/mol

Physical Properties
Molecular Weight: 310.337 g/mol	logS: -3.39461	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0602873	Sterimol/B1: 3.20383	Sterimol/B2: 3.33145	Sterimol/B3: 3.44444
Sterimol/B4: 8.41661	Sterimol/L: 12.968

Surface and Volume Properties
Accessible surface: 538.617	Positive charged surface: 297.724	Negative charged surface: 240.893	Volume: 294.5
Hydrophobic surface: 397.936	Hydrophilic surface: 140.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs00370766
ASINEX-ZINC04785428