MMsINC Database Search


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MMsINC code: MMs00185819

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₄

SMILES:

ClC(Cl)(Cl)C(Oc1ccccc1[N+](=O)[O-])NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H13Cl3N2O4/c17-16(18,19)15(20-14(22)10-11-6-2-1-3-7-11)25-13-9-5-4-8-12(13)21(23)24/h1-9,15H,10H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.944 kcal/mol

Physical Properties
Molecular Weight: 403.649 g/mol	logS: -6.51592	SlogP: 4.44867	Reactive groups: 0

Topological Properties
Globularity: 0.151096	Sterimol/B1: 2.85809	Sterimol/B2: 3.98268	Sterimol/B3: 5.27087
Sterimol/B4: 7.60114	Sterimol/L: 14.2406

Surface and Volume Properties
Accessible surface: 594.986	Positive charged surface: 232.286	Negative charged surface: 362.699	Volume: 325.75
Hydrophobic surface: 351.191	Hydrophilic surface: 243.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.