MMsINC Database Search


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MMsINC code: MMs00824892

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cccc([N+](=O)[O-])c1N1CCN(CC1)C(=O)c1ccccc1OC

InChI:

InChI=1/C18H18ClN3O4/c1-26-16-8-3-2-5-13(16)18(23)21-11-9-20(10-12-21)17-14(19)6-4-7-15(17)22(24)25/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.857 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.87051	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.123863	Sterimol/B1: 2.33326	Sterimol/B2: 3.99927	Sterimol/B3: 4.44075
Sterimol/B4: 6.8941	Sterimol/L: 15.0227

Surface and Volume Properties
Accessible surface: 578.953	Positive charged surface: 338.227	Negative charged surface: 240.726	Volume: 329.375
Hydrophobic surface: 472.708	Hydrophilic surface: 106.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.