MMsINC Database Search


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MMsINC code: MMs03787033

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂-2

SMILES:

Clc1ccc(cc1)C([NH-])C([NH-])c1ccc(Cl)cc1

InChI:

InChI=1/C14H12Cl2N2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,17-18H/q-2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7469 kcal/mol

Physical Properties
Molecular Weight: 279.17 g/mol	logS: -4.02642	SlogP: 4.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0408311	Sterimol/B1: 2.40661	Sterimol/B2: 3.05281	Sterimol/B3: 3.96749
Sterimol/B4: 4.76682	Sterimol/L: 16.665

Surface and Volume Properties
Accessible surface: 482.257	Positive charged surface: 178.05	Negative charged surface: 304.207	Volume: 253.25
Hydrophobic surface: 420.365	Hydrophilic surface: 61.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.