MMsINC Database Search


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MMsINC code: MMs01538283

Type: Neutral
Formula: C₁₃H₁₂ClN₅

SMILES:

Clc1ccc(cc1)CCNc1ncnc2[nH]ncc12

InChI:

InChI=1/C13H12ClN5/c14-10-3-1-9(2-4-10)5-6-15-12-11-7-18-19-13(11)17-8-16-12/h1-4,7-8H,5-6H2,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1774 kcal/mol

Physical Properties
Molecular Weight: 273.727 g/mol	logS: -4.00634	SlogP: 2.66087	Reactive groups: 0

Topological Properties
Globularity: 0.0626592	Sterimol/B1: 2.42058	Sterimol/B2: 3.69747	Sterimol/B3: 4.81703
Sterimol/B4: 5.21614	Sterimol/L: 16.8007

Surface and Volume Properties
Accessible surface: 498.672	Positive charged surface: 304.307	Negative charged surface: 188.457	Volume: 246.875
Hydrophobic surface: 353.691	Hydrophilic surface: 144.981

Pharmacophoric Properties
Hydrogen bond donors: 4	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.