MMsINC Database Search


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MMsINC code: MMs00261292

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₅

SMILES:

Clc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6214 kcal/mol

Physical Properties
Molecular Weight: 335.703 g/mol	logS: -5.83009	SlogP: 3.71712	Reactive groups: 0

Topological Properties
Globularity: 0.0198166	Sterimol/B1: 2.1721	Sterimol/B2: 3.12799	Sterimol/B3: 3.57184
Sterimol/B4: 7.64067	Sterimol/L: 15.2661

Surface and Volume Properties
Accessible surface: 529.955	Positive charged surface: 177.882	Negative charged surface: 352.073	Volume: 270.5
Hydrophobic surface: 337.027	Hydrophilic surface: 192.928

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.