MMsINC Database Search


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MMsINC code: MMs00056654

Type: Tautomer
Formula: C₁₃H₁₁ClN₂

SMILES:

Cl\C(=N/Nc1ccccc1)\c1ccccc1

InChI:

InChI=1/C13H11ClN2/c14-13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7261 kcal/mol

Physical Properties
Molecular Weight: 230.698 g/mol	logS: -4.12695	SlogP: 3.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0348174	Sterimol/B1: 2.62846	Sterimol/B2: 2.76187	Sterimol/B3: 2.83287
Sterimol/B4: 6.89334	Sterimol/L: 13.8194

Surface and Volume Properties
Accessible surface: 449.512	Positive charged surface: 205.111	Negative charged surface: 244.401	Volume: 222
Hydrophobic surface: 362.838	Hydrophilic surface: 86.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00056653
APOLLO-ZINC03957486