MMsINC Database Search


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MMsINC code: MMs01085832

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.702 kcal/mol

Physical Properties
Molecular Weight: 327.123 g/mol	logS: -5.25173	SlogP: 3.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0148559	Sterimol/B1: 2.19845	Sterimol/B2: 3.16034	Sterimol/B3: 3.33467
Sterimol/B4: 6.09942	Sterimol/L: 15.742

Surface and Volume Properties
Accessible surface: 501.967	Positive charged surface: 173.241	Negative charged surface: 328.725	Volume: 254.875
Hydrophobic surface: 352.548	Hydrophilic surface: 149.419

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