MMsINC Database Search


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MMsINC code: MMs00667765

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₄

SMILES:

Clc1ccccc1Oc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C19H13ClN2O4/c20-17-6-1-2-7-18(17)26-16-10-8-14(9-11-16)21-19(23)13-4-3-5-15(12-13)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)=116.358 kcal/mol

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

Topological Properties
Globularity: 0.0555619	Sterimol/B1: 2.33691	Sterimol/B2: 3.69987	Sterimol/B3: 5.15619
Sterimol/B4: 5.62656	Sterimol/L: 19.056

Surface and Volume Properties
Accessible surface: 605.159	Positive charged surface: 256.803	Negative charged surface: 348.356	Volume: 319.75
Hydrophobic surface: 487.172	Hydrophilic surface: 117.987

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.