MMsINC Database Search


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MMsINC code: MMs03139755

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(\N=C\c2cc([N+](=O)[O-])cc(C)c2O)c(O)cc1

InChI:

InChI=1/C14H11ClN2O4/c1-8-4-11(17(20)21)5-9(14(8)19)7-16-12-6-10(15)2-3-13(12)18/h2-7,18-19H,1H3/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9166 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.27071	SlogP: 3.71842	Reactive groups: 0

Topological Properties
Globularity: 0.0462136	Sterimol/B1: 2.24202	Sterimol/B2: 3.36389	Sterimol/B3: 3.77482
Sterimol/B4: 7.74714	Sterimol/L: 15.0958

Surface and Volume Properties
Accessible surface: 515.759	Positive charged surface: 243.514	Negative charged surface: 272.245	Volume: 259.375
Hydrophobic surface: 348.982	Hydrophilic surface: 166.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.