MMsINC Database Search


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MMsINC code: MMs01880982

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

o1c2c(nc1N\C(=N\C(=O)c1ccc(OC)cc1)\N)cccc2

InChI:

InChI=1/C16H14N4O3/c1-22-11-8-6-10(7-9-11)14(21)19-15(17)20-16-18-12-4-2-3-5-13(12)23-16/h2-9H,1H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4858 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -5.06629	SlogP: 2.4034	Reactive groups: 0

Topological Properties
Globularity: 0.00543634	Sterimol/B1: 2.36473	Sterimol/B2: 2.38466	Sterimol/B3: 2.60584
Sterimol/B4: 9.33092	Sterimol/L: 14.571

Surface and Volume Properties
Accessible surface: 547.802	Positive charged surface: 350.389	Negative charged surface: 197.412	Volume: 281.875
Hydrophobic surface: 370.848	Hydrophilic surface: 176.954

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.