MMsINC Database Search


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MMsINC code: MMs02237743

Type: Neutral
Formula: C₁₃H₁₇Cl₂N₃O

SMILES:

Clc1cc(NC(=O)NN2CCCCCC2)ccc1Cl

InChI:

InChI=1/C13H17Cl2N3O/c14-11-6-5-10(9-12(11)15)16-13(19)17-18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2946 kcal/mol

Physical Properties
Molecular Weight: 302.205 g/mol	logS: -3.62556	SlogP: 3.9059	Reactive groups: 0

Topological Properties
Globularity: 0.0829894	Sterimol/B1: 2.67598	Sterimol/B2: 3.75036	Sterimol/B3: 3.82774
Sterimol/B4: 6.23181	Sterimol/L: 15.6319

Surface and Volume Properties
Accessible surface: 511.498	Positive charged surface: 284.571	Negative charged surface: 226.927	Volume: 267.75
Hydrophobic surface: 455.261	Hydrophilic surface: 56.237

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.