MMsINC Database Search


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MMsINC code: MMs00295361

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.389 kcal/mol

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

Topological Properties
Globularity: 0.230592	Sterimol/B1: 2.50569	Sterimol/B2: 4.09794	Sterimol/B3: 5.3846
Sterimol/B4: 5.81692	Sterimol/L: 12.1896

Surface and Volume Properties
Accessible surface: 428.346	Positive charged surface: 242.16	Negative charged surface: 186.186	Volume: 222.875
Hydrophobic surface: 314.982	Hydrophilic surface: 113.364

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

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Ions/Tautomers related molecules

MMs00295362
ASINEX-ZINC03998706