MMsINC Database Search


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MMsINC code: MMs01239870

Type: Neutral
Formula: C₁₂H₉ClN₃+

SMILES:

Clc1ncc(cc1)-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C12H8ClN3/c13-11-6-5-8(7-14-11)12-15-9-3-1-2-4-10(9)16-12/h1-7H,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6945 kcal/mol

Physical Properties
Molecular Weight: 230.678 g/mol	logS: -4.25326	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0147628	Sterimol/B1: 2.32147	Sterimol/B2: 2.72843	Sterimol/B3: 3.3117
Sterimol/B4: 4.61485	Sterimol/L: 14.8557

Surface and Volume Properties
Accessible surface: 429.256	Positive charged surface: 231.129	Negative charged surface: 198.127	Volume: 210
Hydrophobic surface: 339.054	Hydrophilic surface: 90.202

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

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Ions/Tautomers related molecules

MMs01239871
ENAMINE-ZINC01403030