MMsINC Database Search


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MMsINC code: MMs03107839

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(NCc2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C21H16N4O2/c1-2-6-17-16(5-1)21(23-12-14-4-3-9-22-11-14)25-20(24-17)15-7-8-18-19(10-15)27-13-26-18/h1-11H,12-13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3226 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.39266	SlogP: 4.299	Reactive groups: 0

Topological Properties
Globularity: 0.0323161	Sterimol/B1: 3.07735	Sterimol/B2: 3.4616	Sterimol/B3: 3.77596
Sterimol/B4: 9.51725	Sterimol/L: 18.3086

Surface and Volume Properties
Accessible surface: 618.634	Positive charged surface: 391.384	Negative charged surface: 216.178	Volume: 335.25
Hydrophobic surface: 503.125	Hydrophilic surface: 115.509

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.