MMsINC Database Search


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MMsINC code: MMs01938901

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1C[NH2+]Cc1cccnc1

InChI:

InChI=1/C13H12Cl2N2/c14-12-4-1-5-13(15)11(12)9-17-8-10-3-2-6-16-7-10/h1-7,17H,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.19 kcal/mol

Physical Properties
Molecular Weight: 268.167 g/mol	logS: -3.07933	SlogP: 3.1848	Reactive groups: 0

Topological Properties
Globularity: 0.11402	Sterimol/B1: 2.25299	Sterimol/B2: 4.56258	Sterimol/B3: 4.66122
Sterimol/B4: 4.84603	Sterimol/L: 14.2552

Surface and Volume Properties
Accessible surface: 480.754	Positive charged surface: 260.26	Negative charged surface: 220.495	Volume: 249.25
Hydrophobic surface: 438.508	Hydrophilic surface: 42.246

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs01938902
IBS-ZINC05322999