MMsINC Database Search


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MMsINC code: MMs00454888

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂

SMILES:

Clc1cc2n(CCCC)c(nc2cc1Cl)C

InChI:

InChI=1/C12H14Cl2N2/c1-3-4-5-16-8(2)15-11-6-9(13)10(14)7-12(11)16/h6-7H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8844 kcal/mol

Physical Properties
Molecular Weight: 257.164 g/mol	logS: -4.20366	SlogP: 4.71802	Reactive groups: 0

Topological Properties
Globularity: 0.0805986	Sterimol/B1: 2.18429	Sterimol/B2: 3.95468	Sterimol/B3: 4.30499
Sterimol/B4: 6.55502	Sterimol/L: 14.1373

Surface and Volume Properties
Accessible surface: 471.715	Positive charged surface: 240.844	Negative charged surface: 230.871	Volume: 237.125
Hydrophobic surface: 423.386	Hydrophilic surface: 48.329

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.