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MMsINC code: MMs02117950

Type: Tautomer
Formula: C₁₆H₁₄ClN₃O₄

SMILES:

Clc1ccc(NC(=O)\C=C/NOCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H14ClN3O4/c17-13-3-5-14(6-4-13)19-16(21)9-10-18-24-11-12-1-7-15(8-2-12)20(22)23/h1-10,18H,11H2,(H,19,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4961 kcal/mol

Physical Properties
Molecular Weight: 347.758 g/mol	logS: -4.99189	SlogP: 3.6882	Reactive groups: 0

Topological Properties
Globularity: 0.0399871	Sterimol/B1: 2.57677	Sterimol/B2: 4.83598	Sterimol/B3: 4.90791
Sterimol/B4: 5.47492	Sterimol/L: 19.577

Surface and Volume Properties
Accessible surface: 607.083	Positive charged surface: 266.134	Negative charged surface: 340.949	Volume: 302.5
Hydrophobic surface: 466.456	Hydrophilic surface: 140.627

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

Parent related molecule:

MMs02117949
KEYORGANICS-ZINC04039031