MMsINC Database Search


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MMsINC code: MMs03325505

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃

SMILES:

Clc1ccc(cc1)\C=N\Nc1c2c(ncc1)cc(Cl)cc2

InChI:

InChI=1/C16H11Cl2N3/c17-12-3-1-11(2-4-12)10-20-21-15-7-8-19-16-9-13(18)5-6-14(15)16/h1-10H,(H,19,21)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0398 kcal/mol

Physical Properties
Molecular Weight: 316.191 g/mol	logS: -5.06403	SlogP: 4.9876	Reactive groups: 0

Topological Properties
Globularity: 1.62433e-06	Sterimol/B1: 2.10178	Sterimol/B2: 2.10833	Sterimol/B3: 2.82094
Sterimol/B4: 6.64752	Sterimol/L: 18.7871

Surface and Volume Properties
Accessible surface: 538.592	Positive charged surface: 242.117	Negative charged surface: 290.94	Volume: 282.125
Hydrophobic surface: 484.497	Hydrophilic surface: 54.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.