MMsINC Database Search


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MMsINC code: MMs01606268

Type: Ionized
Formula: C₁₅H₈ClN₂O₄-

SMILES:

Clc1ccc(N2NC(=O)c3c(cccc3)C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C15H9ClN2O4/c16-12-6-5-8(7-11(12)15(21)22)18-14(20)10-4-2-1-3-9(10)13(19)17-18/h1-7H,(H,17,19)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.526 kcal/mol

Physical Properties
Molecular Weight: 315.692 g/mol	logS: -4.61991	SlogP: 1.0087	Reactive groups: 0

Topological Properties
Globularity: 0.0165187	Sterimol/B1: 2.44321	Sterimol/B2: 3.41453	Sterimol/B3: 4.06667
Sterimol/B4: 4.98914	Sterimol/L: 15.639

Surface and Volume Properties
Accessible surface: 494.9	Positive charged surface: 195.371	Negative charged surface: 299.528	Volume: 258.25
Hydrophobic surface: 318.978	Hydrophilic surface: 175.922

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:

MMs01606267
ENAMINE-ZINC05268965