MMsINC Database Search


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MMsINC code: MMs03281165

Type: Neutral
Formula: C₉H₉Cl₂N₅O

SMILES:

Clc1nc(N2CCOCC2)c2nc(Cl)[nH]c2n1

InChI:

InChI=1/C9H9Cl2N5O/c10-8-12-5-6(13-8)14-9(11)15-7(5)16-1-3-17-4-2-16/h1-4H2,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0713 kcal/mol

Physical Properties
Molecular Weight: 274.111 g/mol	logS: -4.67415	SlogP: 1.4963	Reactive groups: 1

Topological Properties
Globularity: 0.0634607	Sterimol/B1: 2.76742	Sterimol/B2: 3.37183	Sterimol/B3: 5.12195
Sterimol/B4: 6.40545	Sterimol/L: 11.544

Surface and Volume Properties
Accessible surface: 438.922	Positive charged surface: 249.948	Negative charged surface: 188.974	Volume: 215
Hydrophobic surface: 326.388	Hydrophilic surface: 112.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.