MMsINC Database Search


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MMsINC code: MMs00424971

Type: Neutral
Formula: C₁₀H₁₀ClN₃O

SMILES:

Clc1ccccc1-c1nc(on1)C(N)C

InChI:

InChI=1/C10H10ClN3O/c1-6(12)10-13-9(14-15-10)7-4-2-3-5-8(7)11/h2-6H,12H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1693 kcal/mol

Physical Properties
Molecular Weight: 223.663 g/mol	logS: -3.91015	SlogP: 2.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0554822	Sterimol/B1: 2.15448	Sterimol/B2: 4.01639	Sterimol/B3: 4.19752
Sterimol/B4: 4.51611	Sterimol/L: 13.3805

Surface and Volume Properties
Accessible surface: 418.127	Positive charged surface: 223.066	Negative charged surface: 195.061	Volume: 198
Hydrophobic surface: 299.363	Hydrophilic surface: 118.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.