MMsINC Database Search


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MMsINC code: MMs00271031

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)NCC

InChI:

InChI=1/C13H14ClN3O2/c1-2-15-11(18)7-8-12-16-13(17-19-12)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2969 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.33475	SlogP: 2.45867	Reactive groups: 0

Topological Properties
Globularity: 0.0392532	Sterimol/B1: 2.39164	Sterimol/B2: 3.22761	Sterimol/B3: 4.30472
Sterimol/B4: 4.88884	Sterimol/L: 17.7445

Surface and Volume Properties
Accessible surface: 519.489	Positive charged surface: 307.159	Negative charged surface: 212.329	Volume: 251.5
Hydrophobic surface: 407.453	Hydrophilic surface: 112.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.