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MMsINC code: MMs00441976

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O=C/1N(N=C(C)\C\1=C\c1c2ncccc2ccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H15N3O3/c1-13-18(12-16-5-2-4-14-6-3-11-22-19(14)16)20(25)24(23-13)17-9-7-15(8-10-17)21(26)27/h2-12H,1H3,(H,26,27)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.543 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -5.01647	SlogP: 3.7391	Reactive groups: 0

Topological Properties
Globularity: 0.0492922	Sterimol/B1: 2.20578	Sterimol/B2: 3.39885	Sterimol/B3: 4.04443
Sterimol/B4: 9.10068	Sterimol/L: 17.7856

Surface and Volume Properties
Accessible surface: 607.954	Positive charged surface: 358.655	Negative charged surface: 244.275	Volume: 330.5
Hydrophobic surface: 462.659	Hydrophilic surface: 145.295

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00441977
ASINEX-ZINC06674414