MMsINC Database Search


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

MMsINC code: MMs00295559

Type: Neutral
Formula: C₁₂H₁₆ClN₃O₂

SMILES:

Clc1cc(N2CC(NC(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/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.798 kcal/mol

Physical Properties
Molecular Weight: 269.732 g/mol	logS: -3.40701	SlogP: 2.4348	Reactive groups: 0

Topological Properties
Globularity: 0.218621	Sterimol/B1: 2.49876	Sterimol/B2: 3.25424	Sterimol/B3: 5.18005
Sterimol/B4: 6.29738	Sterimol/L: 12.192

Surface and Volume Properties
Accessible surface: 459.458	Positive charged surface: 249.256	Negative charged surface: 210.201	Volume: 243.875
Hydrophobic surface: 332.091	Hydrophilic surface: 127.367

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

Ions/Tautomers related molecules

MMs00295560
ASINEX-ZINC04004447