MMsINC Database Search


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MMsINC code: MMs02626176

Type: Neutral
Formula: C₁₃H₁₃ClN₂

SMILES:

Clc1ccc(NC(C)c2ccncc2)cc1

InChI:

InChI=1/C13H13ClN2/c1-10(11-6-8-15-9-7-11)16-13-4-2-12(14)3-5-13/h2-10,16H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0852 kcal/mol

Physical Properties
Molecular Weight: 232.714 g/mol	logS: -2.7526	SlogP: 4.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0990372	Sterimol/B1: 2.15743	Sterimol/B2: 2.5215	Sterimol/B3: 4.99841
Sterimol/B4: 5.0348	Sterimol/L: 14.5071

Surface and Volume Properties
Accessible surface: 450.791	Positive charged surface: 257.605	Negative charged surface: 193.186	Volume: 228
Hydrophobic surface: 406.318	Hydrophilic surface: 44.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.