MMsINC Database Search


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MMsINC code: MMs00829103

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1C

InChI:

InChI=1/C18H16ClN3O4/c1-11-2-5-15(9-16(11)19)21-10-12(8-17(21)23)18(24)20-13-3-6-14(7-4-13)22(25)26/h2-7,9,12H,8,10H2,1H3,(H,20,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2454 kcal/mol

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

Topological Properties
Globularity: 0.020825	Sterimol/B1: 2.67678	Sterimol/B2: 3.11967	Sterimol/B3: 3.85586
Sterimol/B4: 5.57788	Sterimol/L: 19.7812

Surface and Volume Properties
Accessible surface: 605.868	Positive charged surface: 288.105	Negative charged surface: 317.763	Volume: 322.625
Hydrophobic surface: 452.301	Hydrophilic surface: 153.567

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.