MMsINC Database Search


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MMsINC code: MMs02330097

Type: Neutral
Formula: C₁₃H₁₁ClN₄

SMILES:

Clc1ncnc2n(cnc12)C(C)c1ccccc1

InChI:

InChI=1/C13H11ClN4/c1-9(10-5-3-2-4-6-10)18-8-17-11-12(14)15-7-16-13(11)18/h2-9H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1867 kcal/mol

Physical Properties
Molecular Weight: 258.712 g/mol	logS: -4.50661	SlogP: 3.1845	Reactive groups: 0

Topological Properties
Globularity: 0.22186	Sterimol/B1: 2.09978	Sterimol/B2: 3.11605	Sterimol/B3: 4.87026
Sterimol/B4: 6.50818	Sterimol/L: 13.1945

Surface and Volume Properties
Accessible surface: 460.813	Positive charged surface: 250.375	Negative charged surface: 210.438	Volume: 235.25
Hydrophobic surface: 349.281	Hydrophilic surface: 111.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.