MMsINC Database Search


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MMsINC code: MMs02171447

Type: Neutral
Formula: C₈H₈ClN₃O₄

SMILES:

Clc1cc([N+](=O)[O-])c(NCC)c([N+](=O)[O-])c1

InChI:

InChI=1/C8H8ClN3O4/c1-2-10-8-6(11(13)14)3-5(9)4-7(8)12(15)16/h3-4,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.412 kcal/mol

Physical Properties
Molecular Weight: 245.622 g/mol	logS: -3.8233	SlogP: 2.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0691965	Sterimol/B1: 2.55875	Sterimol/B2: 2.87629	Sterimol/B3: 5.19352
Sterimol/B4: 5.49279	Sterimol/L: 12.1764

Surface and Volume Properties
Accessible surface: 398.988	Positive charged surface: 151.77	Negative charged surface: 247.218	Volume: 191.875
Hydrophobic surface: 227.39	Hydrophilic surface: 171.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.