MMsINC Database Search


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MMsINC code: MMs00045398

Type: Neutral
Formula: C₁₃H₈Cl₂N₂

SMILES:

Clc1cc(-n2nc3c(cccc3)c2Cl)ccc1

InChI:

InChI=1/C13H8Cl2N2/c14-9-4-3-5-10(8-9)17-13(15)11-6-1-2-7-12(11)16-17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.095 kcal/mol

Physical Properties
Molecular Weight: 263.127 g/mol	logS: -5.16531	SlogP: 4.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0193047	Sterimol/B1: 2.63208	Sterimol/B2: 3.08422	Sterimol/B3: 3.97835
Sterimol/B4: 4.56599	Sterimol/L: 13.6466

Surface and Volume Properties
Accessible surface: 452.703	Positive charged surface: 161.327	Negative charged surface: 286.062	Volume: 227.75
Hydrophobic surface: 429.453	Hydrophilic surface: 23.25

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: no related molecules available.