MMsINC Database Search


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

MMsINC code: MMs01382503

Type: Tautomer
Formula: C₁₃H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)CNc1[nH+]cccc1C#N

InChI:

InChI=1/C13H10ClN3/c14-12-5-3-10(4-6-12)9-17-13-11(8-15)2-1-7-16-13/h1-7H,9H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7201 kcal/mol

Physical Properties
Molecular Weight: 244.705 g/mol	logS: -3.06319	SlogP: 2.90428	Reactive groups: 0

Topological Properties
Globularity: 0.0866414	Sterimol/B1: 3.61964	Sterimol/B2: 3.64544	Sterimol/B3: 3.64815
Sterimol/B4: 5.64694	Sterimol/L: 15.3503

Surface and Volume Properties
Accessible surface: 477.852	Positive charged surface: 255.444	Negative charged surface: 222.407	Volume: 232.625
Hydrophobic surface: 349.524	Hydrophilic surface: 128.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01382502
ENAMINE-ZINC03339932