MMsINC Database Search


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

MMsINC code: MMs02396451

Type: Neutral
Formula: C₉H₉ClN₄

SMILES:

Clc1cc(NN)c(cc1)-c1n[nH]cc1

InChI:

InChI=1/C9H9ClN4/c10-6-1-2-7(9(5-6)13-11)8-3-4-12-14-8/h1-5,13H,11H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3936 kcal/mol

Physical Properties
Molecular Weight: 208.652 g/mol	logS: -2.6512	SlogP: 2.0157	Reactive groups: 0

Topological Properties
Globularity: 0.0391919	Sterimol/B1: 2.49655	Sterimol/B2: 2.57694	Sterimol/B3: 2.90023
Sterimol/B4: 7.13746	Sterimol/L: 12.5653

Surface and Volume Properties
Accessible surface: 398.256	Positive charged surface: 206.949	Negative charged surface: 191.307	Volume: 185.625
Hydrophobic surface: 233.348	Hydrophilic surface: 164.908

Pharmacophoric Properties
Hydrogen bond donors: 4	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.