MMsINC Database Search


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MMsINC code: MMs00665595

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₄

SMILES:

Clc1ccccc1Oc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C19H13ClN2O4/c20-16-6-2-4-8-18(16)26-14-11-9-13(10-12-14)21-19(23)15-5-1-3-7-17(15)22(24)25/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.495 kcal/mol

Physical Properties
Molecular Weight: 368.776 g/mol	logS: -6.6621	SlogP: 5.2928	Reactive groups: 0

Topological Properties
Globularity: 0.040073	Sterimol/B1: 2.53191	Sterimol/B2: 3.42252	Sterimol/B3: 3.97376
Sterimol/B4: 6.7312	Sterimol/L: 18.3299

Surface and Volume Properties
Accessible surface: 599.456	Positive charged surface: 267.7	Negative charged surface: 331.756	Volume: 319.375
Hydrophobic surface: 499.588	Hydrophilic surface: 99.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.