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MMsINC code: MMs01011492

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

Oc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccccc1

InChI:

InChI=1/C19H13N3O3/c23-13-8-4-7-12(9-13)15-10-14(19(24)25)16-17(21-22-18(16)20-15)11-5-2-1-3-6-11/h1-10,23H,(H,24,25)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.376 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -6.04433	SlogP: 3.6957	Reactive groups: 0

Topological Properties
Globularity: 0.0304681	Sterimol/B1: 3.31842	Sterimol/B2: 3.43147	Sterimol/B3: 4.49584
Sterimol/B4: 5.42671	Sterimol/L: 16.9123

Surface and Volume Properties
Accessible surface: 550.077	Positive charged surface: 315.105	Negative charged surface: 225.483	Volume: 299.625
Hydrophobic surface: 343.739	Hydrophilic surface: 206.338

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01011493
CHEMDIV-ZINC06749023