MMsINC Database Search


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MMsINC code: MMs03329108

Type: Neutral
Formula: C₁₆H₈Cl₂N₂O₅

SMILES:

Clc1cc(Cl)ccc1C\1=NOC(=O)/C/1=C\c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C16H8Cl2N2O5/c17-9-4-5-10(12(18)7-9)14-11(16(22)25-19-14)6-8-2-1-3-13(15(8)21)20(23)24/h1-7,21H/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.548 kcal/mol

Physical Properties
Molecular Weight: 379.155 g/mol	logS: -6.95387	SlogP: 3.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0905402	Sterimol/B1: 3.58272	Sterimol/B2: 3.82492	Sterimol/B3: 4.53431
Sterimol/B4: 6.08885	Sterimol/L: 16.0414

Surface and Volume Properties
Accessible surface: 540.931	Positive charged surface: 185.872	Negative charged surface: 355.059	Volume: 293.125
Hydrophobic surface: 361.946	Hydrophilic surface: 178.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.