MMsINC Database Search


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MMsINC code: MMs02420157

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(\C=N/OCc2cc([N+](=O)[O-])ccc2)c(O)cc1

InChI:

InChI=1/C14H11ClN2O4/c15-12-4-5-14(18)11(7-12)8-16-21-9-10-2-1-3-13(6-10)17(19)20/h1-8,18H,9H2/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6133 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.54901	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.119323	Sterimol/B1: 2.52691	Sterimol/B2: 4.12663	Sterimol/B3: 5.44094
Sterimol/B4: 6.10328	Sterimol/L: 13.9087

Surface and Volume Properties
Accessible surface: 501.486	Positive charged surface: 240.265	Negative charged surface: 261.221	Volume: 261.75
Hydrophobic surface: 331.568	Hydrophilic surface: 169.918

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.