MMsINC Database Search


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MMsINC code: MMs02233958

Type: Neutral
Formula: C₁₃H₁₈ClN₃O

SMILES:

Clc1ccc(NC(=O)NN2CCCCCC2)cc1

InChI:

InChI=1/C13H18ClN3O/c14-11-5-7-12(8-6-11)15-13(18)16-17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6637 kcal/mol

Physical Properties
Molecular Weight: 267.76 g/mol	logS: -2.89127	SlogP: 3.2525	Reactive groups: 0

Topological Properties
Globularity: 0.12295	Sterimol/B1: 3.06723	Sterimol/B2: 3.65591	Sterimol/B3: 4.16185
Sterimol/B4: 5.01141	Sterimol/L: 14.9056

Surface and Volume Properties
Accessible surface: 488.505	Positive charged surface: 297.786	Negative charged surface: 190.719	Volume: 254.625
Hydrophobic surface: 435.788	Hydrophilic surface: 52.717

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.