MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00295562

Type: Ionized
Formula: C₁₂H₁₇ClN₃O₂+

SMILES:

Clc1cc(N2CC([NH2+]C(C2)C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)12-5-10(13)3-4-11(12)16(17)18/h3-5,8-9,14H,6-7H2,1-2H3/p+1/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.916 kcal/mol

Physical Properties
Molecular Weight: 270.74 g/mol	logS: -3.38262	SlogP: 1.4086	Reactive groups: 0

Topological Properties
Globularity: 0.20655	Sterimol/B1: 2.16478	Sterimol/B2: 2.4682	Sterimol/B3: 5.32637
Sterimol/B4: 6.45448	Sterimol/L: 12.3993

Surface and Volume Properties
Accessible surface: 462.817	Positive charged surface: 257.65	Negative charged surface: 205.167	Volume: 249.5
Hydrophobic surface: 334.847	Hydrophilic surface: 127.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00295561
ASINEX-ZINC04004448