MMsINC Database Search


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MMsINC code: MMs00352412

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₅O

SMILES:

Clc1cc(Nc2nc(nc(Cl)n2)NCC=C)c(OC)cc1

InChI:

InChI=1/C13H13Cl2N5O/c1-3-6-16-12-18-11(15)19-13(20-12)17-9-7-8(14)4-5-10(9)21-2/h3-5,7H,1,6H2,2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.16782 kcal/mol

Physical Properties
Molecular Weight: 326.187 g/mol	logS: -5.68739	SlogP: 3.5285	Reactive groups: 0

Topological Properties
Globularity: 0.0229964	Sterimol/B1: 2.55572	Sterimol/B2: 3.02572	Sterimol/B3: 3.30984
Sterimol/B4: 8.54749	Sterimol/L: 16.4234

Surface and Volume Properties
Accessible surface: 566.371	Positive charged surface: 314.343	Negative charged surface: 252.027	Volume: 279.375
Hydrophobic surface: 403.307	Hydrophilic surface: 163.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.