MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00198186

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₄

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1

InChI:

InChI=1/C19H15ClN4O4/c1-12-9-17(24(27)28)22-23(12)11-18(25)21-16-8-7-14(20)10-15(16)19(26)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.398 kcal/mol

Physical Properties
Molecular Weight: 398.806 g/mol	logS: -5.93334	SlogP: 3.88922	Reactive groups: 0

Topological Properties
Globularity: 0.151332	Sterimol/B1: 2.32266	Sterimol/B2: 5.31274	Sterimol/B3: 5.9454
Sterimol/B4: 7.44758	Sterimol/L: 14.3559

Surface and Volume Properties
Accessible surface: 632.511	Positive charged surface: 267.618	Negative charged surface: 364.893	Volume: 345
Hydrophobic surface: 461.254	Hydrophilic surface: 171.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.