MMsINC Database Search


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MMsINC code: MMs00511132

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13ClN2O3/c20-18-4-2-1-3-17(18)19(23)21-15-9-5-13(6-10-15)14-7-11-16(12-8-14)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)=122.955 kcal/mol

Physical Properties
Molecular Weight: 352.777 g/mol	logS: -7.30577	SlogP: 5.1675	Reactive groups: 0

Topological Properties
Globularity: 0.00869208	Sterimol/B1: 2.097	Sterimol/B2: 3.02743	Sterimol/B3: 3.71594
Sterimol/B4: 5.8216	Sterimol/L: 19.9318

Surface and Volume Properties
Accessible surface: 571.718	Positive charged surface: 225.271	Negative charged surface: 335	Volume: 310.375
Hydrophobic surface: 462.551	Hydrophilic surface: 109.167

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.