MMsINC Database Search


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MMsINC code: MMs00521650

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccc(NCN2C(=O)C3N(CCC3)C2=O)cc1

InChI:

InChI=1/C13H14ClN3O2/c14-9-3-5-10(6-4-9)15-8-17-12(18)11-2-1-7-16(11)13(17)19/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9893 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -2.51147	SlogP: 2.136	Reactive groups: 0

Topological Properties
Globularity: 0.156724	Sterimol/B1: 2.36859	Sterimol/B2: 3.99534	Sterimol/B3: 4.9083
Sterimol/B4: 5.0504	Sterimol/L: 13.6732

Surface and Volume Properties
Accessible surface: 482.744	Positive charged surface: 286.394	Negative charged surface: 196.35	Volume: 247.75
Hydrophobic surface: 387.591	Hydrophilic surface: 95.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.