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MMsINC code: MMs01324668

Type: Tautomer
Formula: C₁₈H₁₂ClN₃O₄

SMILES:

Clc1ccc(NC(=O)c2ccccc2\N=C/c2oc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H12ClN3O4/c19-12-5-7-13(8-6-12)21-18(23)15-3-1-2-4-16(15)20-11-14-9-10-17(26-14)22(24)25/h1-11H,(H,21,23)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.756 kcal/mol

Physical Properties
Molecular Weight: 369.764 g/mol	logS: -6.86696	SlogP: 4.8441	Reactive groups: 0

Topological Properties
Globularity: 0.1286	Sterimol/B1: 2.54272	Sterimol/B2: 2.84392	Sterimol/B3: 5.71156
Sterimol/B4: 7.75275	Sterimol/L: 16.4584

Surface and Volume Properties
Accessible surface: 575.307	Positive charged surface: 268.408	Negative charged surface: 306.899	Volume: 315.375
Hydrophobic surface: 436.554	Hydrophilic surface: 138.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01324667
ENAMINE-ZINC03240800