MMsINC Database Search


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MMsINC code: MMs01871866

Type: Neutral
Formula: C₁₀H₁₀ClN₃O

SMILES:

Clc1ccccc1-c1nc(on1)CCN

InChI:

InChI=1/C10H10ClN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0825 kcal/mol

Physical Properties
Molecular Weight: 223.663 g/mol	logS: -3.64441	SlogP: 1.89117	Reactive groups: 0

Topological Properties
Globularity: 0.033234	Sterimol/B1: 2.53109	Sterimol/B2: 2.72513	Sterimol/B3: 2.81402
Sterimol/B4: 6.41994	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 427.147	Positive charged surface: 245.044	Negative charged surface: 182.103	Volume: 197.625
Hydrophobic surface: 321.453	Hydrophilic surface: 105.694

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

MMs01871867
IBS-ZINC03882683