MMsINC Database Search


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

MMsINC code: MMs00069170

Type: Tautomer
Formula: C₁₃H₁₀ClN₂+

SMILES:

ClC=1C=Cc2[nH+]c(cn2C=1)-c1ccccc1

InChI:

InChI=1/C13H9ClN2/c14-11-6-7-13-15-12(9-16(13)8-11)10-4-2-1-3-5-10/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5163 kcal/mol

Physical Properties
Molecular Weight: 229.69 g/mol	logS: -3.81734	SlogP: 3.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0136567	Sterimol/B1: 2.45885	Sterimol/B2: 2.46486	Sterimol/B3: 3.87705
Sterimol/B4: 3.98009	Sterimol/L: 14.8732

Surface and Volume Properties
Accessible surface: 438.362	Positive charged surface: 244.015	Negative charged surface: 194.347	Volume: 217.25
Hydrophobic surface: 366.872	Hydrophilic surface: 71.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

Parent related molecule:

MMs00069169
ASINEX-ZINC00071129