MMsINC Database Search


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MMsINC code: MMs00120901

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1cc(\N=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C17H11ClN2O3/c18-13-4-2-5-14(10-13)19-11-16-7-8-17(23-16)12-3-1-6-15(9-12)20(21)22/h1-11H/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7682 kcal/mol

Physical Properties
Molecular Weight: 326.739 g/mol	logS: -6.98089	SlogP: 5.2588	Reactive groups: 0

Topological Properties
Globularity: 0.0188446	Sterimol/B1: 2.79189	Sterimol/B2: 3.78957	Sterimol/B3: 4.43621
Sterimol/B4: 6.08996	Sterimol/L: 16.9232

Surface and Volume Properties
Accessible surface: 571.599	Positive charged surface: 239.107	Negative charged surface: 332.492	Volume: 289.5
Hydrophobic surface: 460.953	Hydrophilic surface: 110.646

Pharmacophoric Properties
Hydrogen bond donors: 0	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.