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MMsINC code: MMs00491914

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1cc(\C=N\c2ccc(cc2)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H11ClN2O3/c1-9-2-4-12(5-3-9)16-8-10-6-11(15)7-13(14(10)18)17(19)20/h2-8,18H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7311 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -4.94611	SlogP: 4.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0235507	Sterimol/B1: 2.76665	Sterimol/B2: 2.7844	Sterimol/B3: 4.77396
Sterimol/B4: 5.08539	Sterimol/L: 15.4935

Surface and Volume Properties
Accessible surface: 508.221	Positive charged surface: 227.86	Negative charged surface: 280.36	Volume: 252.75
Hydrophobic surface: 390.394	Hydrophilic surface: 117.827

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.