MMsINC Database Search


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

MMsINC code: MMs00295359

Type: Neutral
Formula: C₁₁H₁₄ClN₃O₂

SMILES:

Clc1cccc([N+](=O)[O-])c1N1CC(NCC1)C

InChI:

InChI=1/C11H14ClN3O2/c1-8-7-14(6-5-13-8)11-9(12)3-2-4-10(11)15(16)17/h2-4,8,13H,5-7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.865 kcal/mol

Physical Properties
Molecular Weight: 255.705 g/mol	logS: -3.0798	SlogP: 2.0463	Reactive groups: 0

Topological Properties
Globularity: 0.217034	Sterimol/B1: 2.5198	Sterimol/B2: 3.53092	Sterimol/B3: 5.51818
Sterimol/B4: 5.65288	Sterimol/L: 12.2128

Surface and Volume Properties
Accessible surface: 425.603	Positive charged surface: 242.623	Negative charged surface: 182.98	Volume: 226.75
Hydrophobic surface: 308.338	Hydrophilic surface: 117.265

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

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

MMs00295360
ASINEX-ZINC03998705