MMsINC Database Search


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MMsINC code: MMs00334340

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₂+

SMILES:

Clc1cccc(Cl)c1C[NH2+]Cc1ccncc1

InChI:

InChI=1/C13H12Cl2N2/c14-12-2-1-3-13(15)11(12)9-17-8-10-4-6-16-7-5-10/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)=27.3102 kcal/mol

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

Topological Properties
Globularity: 0.105953	Sterimol/B1: 2.24276	Sterimol/B2: 4.52423	Sterimol/B3: 4.7691
Sterimol/B4: 4.80137	Sterimol/L: 13.7841

Surface and Volume Properties
Accessible surface: 479.53	Positive charged surface: 265.237	Negative charged surface: 214.293	Volume: 244
Hydrophobic surface: 438.915	Hydrophilic surface: 40.615

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

MMs00334341
ASINEX-ZINC04413570