MMsINC Database Search


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MMsINC code: MMs00770501

Type: Neutral
Formula: C₁₀H₁₂ClN₃O₃

SMILES:

Clc1cc([N+](=O)[O-])c(NCCNC(=O)C)cc1

InChI:

InChI=1/C10H12ClN3O3/c1-7(15)12-4-5-13-9-3-2-8(11)6-10(9)14(16)17/h2-3,6,13H,4-5H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5735 kcal/mol

Physical Properties
Molecular Weight: 257.677 g/mol	logS: -2.88579	SlogP: 1.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0154751	Sterimol/B1: 2.52319	Sterimol/B2: 2.52686	Sterimol/B3: 3.99493
Sterimol/B4: 5.3035	Sterimol/L: 15.7972

Surface and Volume Properties
Accessible surface: 469.301	Positive charged surface: 227.114	Negative charged surface: 242.188	Volume: 221.875
Hydrophobic surface: 326.542	Hydrophilic surface: 142.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.