MMsINC Database Search


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MMsINC code: MMs02788663

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₄

SMILES:

Clc1ccccc1C(O\N=C(\c1ccc([N+](=O)[O-])cc1)/c1ccncc1)=O

InChI:

InChI=1/C19H12ClN3O4/c20-17-4-2-1-3-16(17)19(24)27-22-18(14-9-11-21-12-10-14)13-5-7-15(8-6-13)23(25)26/h1-12H/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.57 kcal/mol

Physical Properties
Molecular Weight: 381.775 g/mol	logS: -6.0153	SlogP: 4.2526	Reactive groups: 0

Topological Properties
Globularity: 0.0135753	Sterimol/B1: 2.5526	Sterimol/B2: 3.01386	Sterimol/B3: 5.47613
Sterimol/B4: 6.37181	Sterimol/L: 17.8798

Surface and Volume Properties
Accessible surface: 596.723	Positive charged surface: 278.488	Negative charged surface: 318.235	Volume: 324.25
Hydrophobic surface: 454.546	Hydrophilic surface: 142.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.