MMsINC Database Search


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MMsINC code: MMs00841788

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(O)=O)cc1

InChI:

InChI=1/C18H16N2O3/c1-2-23-13-9-7-12(8-10-13)19-17-11-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1813 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.25199	SlogP: 4.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0237143	Sterimol/B1: 2.7456	Sterimol/B2: 3.1881	Sterimol/B3: 4.6984
Sterimol/B4: 5.91843	Sterimol/L: 16.5662

Surface and Volume Properties
Accessible surface: 561.365	Positive charged surface: 344.87	Negative charged surface: 211.367	Volume: 292.25
Hydrophobic surface: 404.407	Hydrophilic surface: 156.958

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

MMs00841789
CHEMDIV-ZINC00215774