MMsINC Database Search


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MMsINC code: MMs03430406

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O1c2c(CC=C1)c(cc(OC)c2OC)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H18N4O3/c1-21-12-7-9(6-10-8-19-16(18)20-15(10)17)11-4-3-5-23-13(11)14(12)22-2/h3,5,7-8H,4,6H2,1-2H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5637 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.37322	SlogP: 1.69754	Reactive groups: 0

Topological Properties
Globularity: 0.0997588	Sterimol/B1: 2.55101	Sterimol/B2: 3.80535	Sterimol/B3: 4.30131
Sterimol/B4: 8.10845	Sterimol/L: 14.66

Surface and Volume Properties
Accessible surface: 531.544	Positive charged surface: 415.632	Negative charged surface: 115.912	Volume: 291.25
Hydrophobic surface: 337.98	Hydrophilic surface: 193.564

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.