MMsINC Database Search


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MMsINC code: MMs00352414

Type: Neutral
Formula: C₁₃H₁₃Cl₂N₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(Cl)n1)NCC=C

InChI:

InChI=1/C13H13Cl2N5/c1-2-7-16-12-18-11(15)19-13(20-12)17-8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.7814 kcal/mol

Physical Properties
Molecular Weight: 310.188 g/mol	logS: -5.58105	SlogP: 3.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0486946	Sterimol/B1: 2.77107	Sterimol/B2: 3.15377	Sterimol/B3: 4.10131
Sterimol/B4: 7.51292	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 567.546	Positive charged surface: 281.153	Negative charged surface: 286.393	Volume: 275.625
Hydrophobic surface: 402.144	Hydrophilic surface: 165.402

Pharmacophoric Properties
Hydrogen bond donors: 2	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.