MMsINC Database Search


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MMsINC code: MMs02810690

Type: Neutral
Formula: C₁₄H₁₁ClN₂

SMILES:

Clc1ccccc1Cn1c2c(nc1)cccc2

InChI:

InChI=1/C14H11ClN2/c15-12-6-2-1-5-11(12)9-17-10-16-13-7-3-4-8-14(13)17/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7718 kcal/mol

Physical Properties
Molecular Weight: 242.709 g/mol	logS: -4.20078	SlogP: 4.0044	Reactive groups: 0

Topological Properties
Globularity: 0.132327	Sterimol/B1: 2.56211	Sterimol/B2: 2.84551	Sterimol/B3: 3.97097
Sterimol/B4: 6.5355	Sterimol/L: 12.1355

Surface and Volume Properties
Accessible surface: 433.408	Positive charged surface: 223.936	Negative charged surface: 209.472	Volume: 231
Hydrophobic surface: 394.349	Hydrophilic surface: 39.059

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.