MMsINC Database Search


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MMsINC code: MMs00611029

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NCCc1cc(Cl)ccc1

InChI:

InChI=1/C15H12Cl2N2O3/c16-11-3-1-2-10(8-11)6-7-18-15(20)13-9-12(19(21)22)4-5-14(13)17/h1-5,8-9H,6-7H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2084 kcal/mol

Physical Properties
Molecular Weight: 339.178 g/mol	logS: -5.61919	SlogP: 3.87407	Reactive groups: 0

Topological Properties
Globularity: 0.0516047	Sterimol/B1: 2.42483	Sterimol/B2: 4.95815	Sterimol/B3: 5.52429
Sterimol/B4: 5.93489	Sterimol/L: 16.5434

Surface and Volume Properties
Accessible surface: 554.259	Positive charged surface: 214.4	Negative charged surface: 339.859	Volume: 285.625
Hydrophobic surface: 438.959	Hydrophilic surface: 115.3

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.