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MMsINC code: MMs00831553

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(Nc2cc(nc3c2cccc3C)C)ccc1

InChI:

InChI=1/C18H16N2O2/c1-11-5-3-8-15-16(9-12(2)19-17(11)15)20-14-7-4-6-13(10-14)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9252 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -4.29745	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0831658	Sterimol/B1: 3.70551	Sterimol/B2: 3.8841	Sterimol/B3: 4.8477
Sterimol/B4: 5.69844	Sterimol/L: 14.9169

Surface and Volume Properties
Accessible surface: 533.215	Positive charged surface: 290.225	Negative charged surface: 238.094	Volume: 285.5
Hydrophobic surface: 425.603	Hydrophilic surface: 107.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00831552
CHEMDIV-ZINC00085181