MMsINC Database Search


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MMsINC code: MMs02673484

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1ccc(NC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C13H12ClN3O/c14-11-1-3-12(4-2-11)17-13(18)16-9-10-5-7-15-8-6-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3739 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.67224	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0447474	Sterimol/B1: 2.73855	Sterimol/B2: 3.30058	Sterimol/B3: 3.39192
Sterimol/B4: 4.78396	Sterimol/L: 16.7778

Surface and Volume Properties
Accessible surface: 493.784	Positive charged surface: 291.402	Negative charged surface: 202.381	Volume: 239.25
Hydrophobic surface: 408.446	Hydrophilic surface: 85.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.