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MMsINC code: MMs01935268

Type: Neutral
Formula: C₁₈H₁₃N₃O₃

SMILES:

o1c2c(nc(nc2NCC(O)=O)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H13N3O3/c22-14(23)10-19-18-16-15(12-8-4-5-9-13(12)24-16)20-17(21-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6913 kcal/mol

Physical Properties
Molecular Weight: 319.32 g/mol	logS: -6.33777	SlogP: 3.5395	Reactive groups: 0

Topological Properties
Globularity: 0.00383575	Sterimol/B1: 2.37342	Sterimol/B2: 2.37668	Sterimol/B3: 3.12926
Sterimol/B4: 11.0681	Sterimol/L: 15.1293

Surface and Volume Properties
Accessible surface: 557.914	Positive charged surface: 312.555	Negative charged surface: 234.81	Volume: 291.75
Hydrophobic surface: 394.458	Hydrophilic surface: 163.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01935269
IBS-ZINC05254067