MMsINC Database Search


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MMsINC code: MMs02684597

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H18ClN3O3/c1-3-20(4-2)14-8-6-13(7-9-14)19-17(22)12-5-10-15(18)16(11-12)21(23)24/h5-11H,3-4H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.174 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -5.46122	SlogP: 4.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0208143	Sterimol/B1: 2.40685	Sterimol/B2: 2.4122	Sterimol/B3: 3.35694
Sterimol/B4: 6.63532	Sterimol/L: 17.8192

Surface and Volume Properties
Accessible surface: 585.782	Positive charged surface: 300.643	Negative charged surface: 285.139	Volume: 313.75
Hydrophobic surface: 420.105	Hydrophilic surface: 165.677

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.