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MMsINC code: MMs00056206

Type: Neutral
Formula: C₁₀H₁₂ClN₃O₂

SMILES:

Clc1cc([N+](=O)[O-])c(N2CCNCC2)cc1

InChI:

InChI=1/C10H12ClN3O2/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.405 kcal/mol

Physical Properties
Molecular Weight: 241.678 g/mol	logS: -2.75259	SlogP: 1.6578	Reactive groups: 0

Topological Properties
Globularity: 0.16605	Sterimol/B1: 2.50436	Sterimol/B2: 3.55309	Sterimol/B3: 3.62987
Sterimol/B4: 6.74526	Sterimol/L: 12.8979

Surface and Volume Properties
Accessible surface: 416.034	Positive charged surface: 237.7	Negative charged surface: 178.334	Volume: 209.25
Hydrophobic surface: 309.268	Hydrophilic surface: 106.766

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

MMs00056207
APOLLO-ZINC03877852