MMsINC Database Search


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MMsINC code: MMs02286932

Type: Neutral
Formula: C₁₃H₁₃ClN₄

SMILES:

Clc1ccc(Nc2nc(nc3c2CCC3)N)cc1

InChI:

InChI=1/C13H13ClN4/c14-8-4-6-9(7-5-8)16-12-10-2-1-3-11(10)17-13(15)18-12/h4-7H,1-3H2,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1215 kcal/mol

Physical Properties
Molecular Weight: 260.728 g/mol	logS: -3.84982	SlogP: 2.94444	Reactive groups: 0

Topological Properties
Globularity: 0.0430157	Sterimol/B1: 2.37368	Sterimol/B2: 3.30932	Sterimol/B3: 4.39765
Sterimol/B4: 5.12415	Sterimol/L: 14.5002

Surface and Volume Properties
Accessible surface: 472.318	Positive charged surface: 285.258	Negative charged surface: 187.059	Volume: 238.375
Hydrophobic surface: 358.38	Hydrophilic surface: 113.938

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.