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MMsINC code: MMs00580742

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C/1N(N=C(C)\C\1=C/Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O3/c1-12-6-8-16(9-7-12)22-18(23)17(13(2)21-22)11-20-15-5-3-4-14(10-15)19(24)25/h3-11,20H,1-2H3,(H,24,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.897 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.4915	SlogP: 3.41172	Reactive groups: 0

Topological Properties
Globularity: 0.00350163	Sterimol/B1: 2.10488	Sterimol/B2: 2.51231	Sterimol/B3: 3.40341
Sterimol/B4: 8.14427	Sterimol/L: 18.5234

Surface and Volume Properties
Accessible surface: 600.667	Positive charged surface: 330.797	Negative charged surface: 269.87	Volume: 317.5
Hydrophobic surface: 451.823	Hydrophilic surface: 148.844

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

MMs00580743
CHEMBLOCK-ZINC04982660