MMsINC Database Search


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MMsINC code: MMs02082139

Type: Neutral
Formula: C₁₃H₁₃ClN₆

SMILES:

Clc1ccccc1CNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C13H13ClN6/c1-2-20-13-11(18-19-20)12(16-8-17-13)15-7-9-5-3-4-6-10(9)14/h3-6,8H,2,7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1296 kcal/mol

Physical Properties
Molecular Weight: 288.742 g/mol	logS: -3.65515	SlogP: 3.0395	Reactive groups: 0

Topological Properties
Globularity: 0.0669849	Sterimol/B1: 2.78348	Sterimol/B2: 3.22631	Sterimol/B3: 5.60556
Sterimol/B4: 5.60769	Sterimol/L: 16.3782

Surface and Volume Properties
Accessible surface: 513.858	Positive charged surface: 302.809	Negative charged surface: 211.049	Volume: 257.875
Hydrophobic surface: 365.373	Hydrophilic surface: 148.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.