MMsINC Database Search


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MMsINC code: MMs00615091

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1C

InChI:

InChI=1/C14H10Cl2N2O3/c1-8-2-3-9(6-13(8)16)17-14(19)11-7-10(18(20)21)4-5-12(11)15/h2-7H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7306 kcal/mol

Physical Properties
Molecular Weight: 325.151 g/mol	logS: -5.77415	SlogP: 4.46232	Reactive groups: 0

Topological Properties
Globularity: 0.0184651	Sterimol/B1: 2.8185	Sterimol/B2: 3.15377	Sterimol/B3: 4.78352
Sterimol/B4: 5.32714	Sterimol/L: 15.5234

Surface and Volume Properties
Accessible surface: 515.43	Positive charged surface: 191.23	Negative charged surface: 324.199	Volume: 263.5
Hydrophobic surface: 404.915	Hydrophilic surface: 110.515

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.