MMsINC Database Search


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MMsINC code: MMs01330147

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)c1N

InChI:

InChI=1/C16H13Cl2N3O4/c17-9-5-11(14(19)12(18)6-9)16(24)25-7-13(22)21-10-3-1-8(2-4-10)15(20)23/h1-6H,7,19H2,(H2,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6625 kcal/mol

Physical Properties
Molecular Weight: 382.203 g/mol	logS: -5.20462	SlogP: 2.47	Reactive groups: 0

Topological Properties
Globularity: 0.0110322	Sterimol/B1: 2.2169	Sterimol/B2: 3.21279	Sterimol/B3: 4.87109
Sterimol/B4: 5.10603	Sterimol/L: 20.1691

Surface and Volume Properties
Accessible surface: 606.102	Positive charged surface: 294.428	Negative charged surface: 311.673	Volume: 314.875
Hydrophobic surface: 386.134	Hydrophilic surface: 219.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.