MMsINC Database Search


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MMsINC code: MMs02235616

Type: Neutral
Formula: C₁₃H₁₂ClN₅

SMILES:

Clc1ccc(cc1)CNc1ncnc2n(ncc12)C

InChI:

InChI=1/C13H12ClN5/c1-19-13-11(7-18-19)12(16-8-17-13)15-6-9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7903 kcal/mol

Physical Properties
Molecular Weight: 273.727 g/mol	logS: -3.83888	SlogP: 3.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0620586	Sterimol/B1: 3.10493	Sterimol/B2: 3.61803	Sterimol/B3: 3.61858
Sterimol/B4: 5.77805	Sterimol/L: 16.3673

Surface and Volume Properties
Accessible surface: 503.978	Positive charged surface: 326.609	Negative charged surface: 171.808	Volume: 250.625
Hydrophobic surface: 410.022	Hydrophilic surface: 93.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.