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MMsINC code: MMs01342184

Type: Neutral
Formula: C₁₇H₁₀Cl₂N₂O₄

SMILES:

Clc1cc(ccc1Cl)C(=O)CN1N=C(c2c(cccc2)C1=O)C(O)=O

InChI:

InChI=1/C17H10Cl2N2O4/c18-12-6-5-9(7-13(12)19)14(22)8-21-16(23)11-4-2-1-3-10(11)15(20-21)17(24)25/h1-7H,8H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.819 kcal/mol

Physical Properties
Molecular Weight: 377.183 g/mol	logS: -5.64913	SlogP: 3.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0694829	Sterimol/B1: 3.57558	Sterimol/B2: 3.80604	Sterimol/B3: 4.87467
Sterimol/B4: 6.8629	Sterimol/L: 17.5704

Surface and Volume Properties
Accessible surface: 574.219	Positive charged surface: 243.166	Negative charged surface: 331.053	Volume: 307.5
Hydrophobic surface: 407.366	Hydrophilic surface: 166.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01342185
ENAMINE-ZINC03270376