MMsINC Database Search


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MMsINC code: MMs03160429

Type: Neutral
Formula: C₁₄H₉ClN₂O₅

SMILES:

Clc1cc(\C=C\c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C14H9ClN2O5/c15-11-4-6-14(18)10(7-11)2-1-9-3-5-12(16(19)20)8-13(9)17(21)22/h1-8,18H/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.519 kcal/mol

Physical Properties
Molecular Weight: 320.688 g/mol	logS: -5.58496	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.00859272	Sterimol/B1: 2.16701	Sterimol/B2: 2.91685	Sterimol/B3: 3.02794
Sterimol/B4: 6.73576	Sterimol/L: 15.8124

Surface and Volume Properties
Accessible surface: 509.893	Positive charged surface: 163.782	Negative charged surface: 346.111	Volume: 258
Hydrophobic surface: 313.002	Hydrophilic surface: 196.891

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.