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MMsINC code: MMs01339536

Type: Neutral
Formula: C₁₈H₁₄N₃O₃+

SMILES:

O1c2c(C=C(C(=O)NCc3[nH+]c4c([nH]3)cccc4)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1453 kcal/mol

Physical Properties
Molecular Weight: 320.328 g/mol	logS: -4.94819	SlogP: 1.8672	Reactive groups: 0

Topological Properties
Globularity: 0.0372962	Sterimol/B1: 3.11584	Sterimol/B2: 3.13827	Sterimol/B3: 3.43297
Sterimol/B4: 6.54228	Sterimol/L: 17.5058

Surface and Volume Properties
Accessible surface: 552.487	Positive charged surface: 336.579	Negative charged surface: 215.908	Volume: 290.5
Hydrophobic surface: 397.867	Hydrophilic surface: 154.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01339537
ENAMINE-ZINC03265756