MMsINC Database Search


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MMsINC code: MMs00183582

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)c2cc([N+](=O)[O-])ccc2)c1C

InChI:

InChI=1/C18H16ClN3O4/c1-11-15(19)6-3-7-16(11)20-18(24)12-8-17(23)21(10-12)13-4-2-5-14(9-13)22(25)26/h2-7,9,12H,8,10H2,1H3,(H,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4017 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.94964	SlogP: 3.54822	Reactive groups: 0

Topological Properties
Globularity: 0.0884037	Sterimol/B1: 3.50744	Sterimol/B2: 4.10069	Sterimol/B3: 4.66316
Sterimol/B4: 6.49954	Sterimol/L: 18.2043

Surface and Volume Properties
Accessible surface: 593.254	Positive charged surface: 278.23	Negative charged surface: 315.024	Volume: 323.5
Hydrophobic surface: 456.085	Hydrophilic surface: 137.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.