MMsINC Database Search


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MMsINC code: MMs02215153

Type: Neutral
Formula: C₁₃H₉ClN₂

SMILES:

Clc1ccc(cc1)C(C#N)c1ncccc1

InChI:

InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12(9-15)13-3-1-2-8-16-13/h1-8,12H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0752 kcal/mol

Physical Properties
Molecular Weight: 228.682 g/mol	logS: -3.06881	SlogP: 3.39048	Reactive groups: 0

Topological Properties
Globularity: 0.229422	Sterimol/B1: 2.86464	Sterimol/B2: 3.52893	Sterimol/B3: 4.79205
Sterimol/B4: 5.74651	Sterimol/L: 12.7448

Surface and Volume Properties
Accessible surface: 431.752	Positive charged surface: 203.291	Negative charged surface: 228.461	Volume: 216.25
Hydrophobic surface: 357.103	Hydrophilic surface: 74.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.