MMsINC Database Search


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

MMsINC code: MMs02392971

Type: Neutral
Formula: C₁₁H₉ClN₅+

SMILES:

Clc1ccccc1Nc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C11H8ClN5/c12-7-3-1-2-4-8(7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6913 kcal/mol

Physical Properties
Molecular Weight: 246.681 g/mol	logS: -4.11342	SlogP: 2.169	Reactive groups: 0

Topological Properties
Globularity: 2.82435e-08	Sterimol/B1: 2.0971	Sterimol/B2: 2.09814	Sterimol/B3: 3.81006
Sterimol/B4: 6.24223	Sterimol/L: 13.6285

Surface and Volume Properties
Accessible surface: 433.188	Positive charged surface: 275.283	Negative charged surface: 157.906	Volume: 217.375
Hydrophobic surface: 259.582	Hydrophilic surface: 173.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02392972
NCID-ZINC04683343