MMsINC Database Search


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MMsINC code: MMs02460666

Type: Neutral
Formula: C₁₃H₉ClN₂

SMILES:

Clc1cc2nc3cc(N)ccc3cc2cc1

InChI:

InChI=1/C13H9ClN2/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5478 kcal/mol

Physical Properties
Molecular Weight: 228.682 g/mol	logS: -4.27527	SlogP: 3.6236	Reactive groups: 0

Topological Properties
Globularity: 1.05609e-07	Sterimol/B1: 2.09748	Sterimol/B2: 2.0983	Sterimol/B3: 2.5646
Sterimol/B4: 5.76298	Sterimol/L: 13.9269

Surface and Volume Properties
Accessible surface: 418.026	Positive charged surface: 199.728	Negative charged surface: 207.227	Volume: 211.25
Hydrophobic surface: 330.733	Hydrophilic surface: 87.293

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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Ions/Tautomers related molecules: no related molecules available.