MMsINC Database Search


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MMsINC code: MMs00069169

Type: Neutral
Formula: C₁₃H₉ClN₂

SMILES:

ClC=1C=Cc2nc(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5101 kcal/mol

Physical Properties
Molecular Weight: 228.682 g/mol	logS: -3.84173	SlogP: 3.723	Reactive groups: 0

Topological Properties
Globularity: 1.71365e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09872	Sterimol/B3: 3.84641
Sterimol/B4: 4.04319	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 433.235	Positive charged surface: 188.754	Negative charged surface: 244.482	Volume: 216.125
Hydrophobic surface: 405.634	Hydrophilic surface: 27.601

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

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Ions/Tautomers related molecules

MMs00069170
ASINEX-ZINC00071129