MMsINC Database Search


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MMsINC code: MMs01005538

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(Nc1ccc(cc1C)C)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O3/c1-9-5-6-12(10(2)8-9)17-14(18)11-4-3-7-16-13(11)15(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2497 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.11389	SlogP: 1.31424	Reactive groups: 0

Topological Properties
Globularity: 0.0279725	Sterimol/B1: 2.86934	Sterimol/B2: 3.34552	Sterimol/B3: 3.65813
Sterimol/B4: 5.19494	Sterimol/L: 15.3779

Surface and Volume Properties
Accessible surface: 478.805	Positive charged surface: 274.015	Negative charged surface: 204.79	Volume: 254.125
Hydrophobic surface: 376.044	Hydrophilic surface: 102.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01005537
CHEMDIV-ZINC06737321