MMsINC Database Search


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MMsINC code: MMs02631834

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1\C=N\Cc1cccnc1

InChI:

InChI=1/C13H10Cl2N2/c14-12-4-3-11(13(15)6-12)9-17-8-10-2-1-5-16-7-10/h1-7,9H,8H2/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2995 kcal/mol

Physical Properties
Molecular Weight: 265.143 g/mol	logS: -3.4641	SlogP: 4.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0896539	Sterimol/B1: 3.01474	Sterimol/B2: 3.3432	Sterimol/B3: 4.08555
Sterimol/B4: 4.84467	Sterimol/L: 14.7441

Surface and Volume Properties
Accessible surface: 466.974	Positive charged surface: 252.6	Negative charged surface: 214.374	Volume: 238.5
Hydrophobic surface: 429.753	Hydrophilic surface: 37.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.