MMsINC Database Search


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MMsINC code: MMs00721184

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₅

SMILES:

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

InChI:

InChI=1/C14H10ClN3O5/c1-8-2-3-10(15)5-12(8)16-7-9-4-11(17(20)21)6-13(14(9)19)18(22)23/h2-7,19H,1H3/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3669 kcal/mol

Physical Properties
Molecular Weight: 335.703 g/mol	logS: -5.42289	SlogP: 3.92102	Reactive groups: 0

Topological Properties
Globularity: 0.0605508	Sterimol/B1: 2.30914	Sterimol/B2: 3.19472	Sterimol/B3: 4.92609
Sterimol/B4: 7.00408	Sterimol/L: 15.1596

Surface and Volume Properties
Accessible surface: 534.273	Positive charged surface: 209.858	Negative charged surface: 324.415	Volume: 272.25
Hydrophobic surface: 341.326	Hydrophilic surface: 192.947

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.