MMsINC Database Search


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MMsINC code: MMs02218617

Type: Neutral
Formula: C₁₂H₁₃ClN₄

SMILES:

Clc1ncnc(NCCc2ccccc2)c1N

InChI:

InChI=1/C12H13ClN4/c13-11-10(14)12(17-8-16-11)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7,14H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6791 kcal/mol

Physical Properties
Molecular Weight: 248.717 g/mol	logS: -2.99126	SlogP: 2.36677	Reactive groups: 0

Topological Properties
Globularity: 0.073	Sterimol/B1: 3.61713	Sterimol/B2: 3.61895	Sterimol/B3: 4.18783
Sterimol/B4: 4.35388	Sterimol/L: 15.9372

Surface and Volume Properties
Accessible surface: 477.177	Positive charged surface: 282.425	Negative charged surface: 194.752	Volume: 232.125
Hydrophobic surface: 342.68	Hydrophilic surface: 134.497

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.