MMsINC Database Search


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MMsINC code: MMs00306704

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cccnc3)c(OC)cc1)cccc2

InChI:

InChI=1/C20H15N3O3/c1-25-17-9-8-13(20-23-15-6-2-3-7-18(15)26-20)11-16(17)22-19(24)14-5-4-10-21-12-14/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.819 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.46278	SlogP: 4.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0114577	Sterimol/B1: 1.969	Sterimol/B2: 2.50657	Sterimol/B3: 2.82547
Sterimol/B4: 10.4638	Sterimol/L: 18.0045

Surface and Volume Properties
Accessible surface: 614.323	Positive charged surface: 404.4	Negative charged surface: 209.923	Volume: 321.375
Hydrophobic surface: 518.265	Hydrophilic surface: 96.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.