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MMsINC code: MMs00700114

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C18H17N3O4/c22-16(10-13-4-2-1-3-5-13)19-12-17(23)21-20-11-14-6-8-15(9-7-14)18(24)25/h1-9,11H,10,12H2,(H,19,22)(H,21,23)(H,24,25)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2206 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.74159	SlogP: 1.19377	Reactive groups: 0

Topological Properties
Globularity: 0.0180072	Sterimol/B1: 3.61715	Sterimol/B2: 3.6187	Sterimol/B3: 3.81122
Sterimol/B4: 4.29632	Sterimol/L: 22.5195

Surface and Volume Properties
Accessible surface: 643.631	Positive charged surface: 390.304	Negative charged surface: 253.327	Volume: 319.25
Hydrophobic surface: 410.8	Hydrophilic surface: 232.831

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00700115
CHEMBRIDGE-ZINC01922332