MMsINC Database Search


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MMsINC code: MMs03223165

Type: Neutral
Formula: C₉H₁₀ClN₃O₂

SMILES:

Clc1ccc(NC(=O)NNC(=O)C)cc1

InChI:

InChI=1/C9H10ClN3O2/c1-6(14)12-13-9(15)11-8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)(H2,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7989 kcal/mol

Physical Properties
Molecular Weight: 227.651 g/mol	logS: -2.45433	SlogP: 1.5126	Reactive groups: 0

Topological Properties
Globularity: 0.0173701	Sterimol/B1: 2.52155	Sterimol/B2: 2.61122	Sterimol/B3: 2.98174
Sterimol/B4: 4.79008	Sterimol/L: 15.3746

Surface and Volume Properties
Accessible surface: 427.088	Positive charged surface: 208.171	Negative charged surface: 218.916	Volume: 197.25
Hydrophobic surface: 302.304	Hydrophilic surface: 124.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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.