MMsINC Database Search


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

MMsINC code: MMs02138605

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NN(C)C

InChI:

InChI=1/C13H14ClN3O2/c1-8-11(13(18)15-17(2)3)12(16-19-8)9-6-4-5-7-10(9)14/h4-7H,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6936 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -3.39309	SlogP: 2.50982	Reactive groups: 0

Topological Properties
Globularity: 0.140729	Sterimol/B1: 2.53464	Sterimol/B2: 3.45844	Sterimol/B3: 4.56196
Sterimol/B4: 8.48544	Sterimol/L: 11.9234

Surface and Volume Properties
Accessible surface: 491.341	Positive charged surface: 282.238	Negative charged surface: 209.103	Volume: 256.5
Hydrophobic surface: 435.034	Hydrophilic surface: 56.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.