MMsINC Database Search


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MMsINC code: MMs00120286

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O₃

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc(Cl)ccc1Cl

InChI:

InChI=1/C13H7Cl3N2O3/c14-7-1-4-10(15)12(5-7)17-13(19)9-3-2-8(18(20)21)6-11(9)16/h1-6H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8286 kcal/mol

Physical Properties
Molecular Weight: 345.569 g/mol	logS: -6.34797	SlogP: 4.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0130231	Sterimol/B1: 2.49382	Sterimol/B2: 3.03179	Sterimol/B3: 3.78237
Sterimol/B4: 6.13005	Sterimol/L: 15.7415

Surface and Volume Properties
Accessible surface: 506.279	Positive charged surface: 143.846	Negative charged surface: 362.433	Volume: 263.125
Hydrophobic surface: 399.812	Hydrophilic surface: 106.467

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