MMsINC Database Search


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MMsINC code: MMs00821904

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O₃

SMILES:

Clc1ccccc1\N=C\c1cc(Cl)cc([N+](=O)[O-])c1O

InChI:

InChI=1/C13H8Cl2N2O3/c14-9-5-8(13(18)12(6-9)17(19)20)7-16-11-4-2-1-3-10(11)15/h1-7,18H/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3883 kcal/mol

Physical Properties
Molecular Weight: 311.124 g/mol	logS: -5.20648	SlogP: 4.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0430636	Sterimol/B1: 2.097	Sterimol/B2: 4.20106	Sterimol/B3: 4.55107
Sterimol/B4: 5.6772	Sterimol/L: 14.5526

Surface and Volume Properties
Accessible surface: 493.636	Positive charged surface: 187.754	Negative charged surface: 305.882	Volume: 249.625
Hydrophobic surface: 381.808	Hydrophilic surface: 111.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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.