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MMsINC code: MMs03101868

Type: Neutral
Formula: C₁₄H₁₉Cl₂N₃O₄

SMILES:

ClCCN(Cc1ccc([N+](=O)[O-])cc1CC(N)C(O)=O)CCCl

InChI:

InChI=1/C14H19Cl2N3O4/c15-3-5-18(6-4-16)9-10-1-2-12(19(22)23)7-11(10)8-13(17)14(20)21/h1-2,7,13H,3-6,8-9,17H2,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.335 kcal/mol

Physical Properties
Molecular Weight: 364.229 g/mol	logS: -3.29935	SlogP: 2.09517	Reactive groups: 1

Topological Properties
Globularity: 0.221743	Sterimol/B1: 2.80524	Sterimol/B2: 4.77715	Sterimol/B3: 4.91157
Sterimol/B4: 8.27832	Sterimol/L: 14.3425

Surface and Volume Properties
Accessible surface: 559.349	Positive charged surface: 244.183	Negative charged surface: 315.166	Volume: 309.125
Hydrophobic surface: 209.646	Hydrophilic surface: 349.703

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.