MMsINC Database Search


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MMsINC code: MMs00056207

Type: Ionized
Formula: C₁₀H₁₃ClN₃O₂+

SMILES:

Clc1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0552 kcal/mol

Physical Properties
Molecular Weight: 242.686 g/mol	logS: -2.7282	SlogP: 0.6316	Reactive groups: 0

Topological Properties
Globularity: 0.133153	Sterimol/B1: 2.48416	Sterimol/B2: 3.29676	Sterimol/B3: 3.67281
Sterimol/B4: 6.25816	Sterimol/L: 12.9226

Surface and Volume Properties
Accessible surface: 417.962	Positive charged surface: 246.649	Negative charged surface: 171.314	Volume: 214.625
Hydrophobic surface: 290.672	Hydrophilic surface: 127.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00056206
APOLLO-ZINC03877852