MMsINC Database Search


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MMsINC code: MMs02658197

Type: Neutral
Formula: C₁₀H₁₂ClN₃O

SMILES:

Clc1ccc(N2NC(NC2=O)(C)C)cc1

InChI:

InChI=1/C10H12ClN3O/c1-10(2)12-9(15)14(13-10)8-5-3-7(11)4-6-8/h3-6,13H,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8521 kcal/mol

Physical Properties
Molecular Weight: 225.679 g/mol	logS: -2.613	SlogP: 2.1103	Reactive groups: 0

Topological Properties
Globularity: 0.100093	Sterimol/B1: 2.63361	Sterimol/B2: 2.87705	Sterimol/B3: 4.06791
Sterimol/B4: 4.83017	Sterimol/L: 13.361

Surface and Volume Properties
Accessible surface: 426.184	Positive charged surface: 224.337	Negative charged surface: 201.848	Volume: 203.75
Hydrophobic surface: 310.724	Hydrophilic surface: 115.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.