MMsINC Database Search


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MMsINC code: MMs00370212

Type: Neutral
Formula: C₁₁H₁₂ClN₃O₂

SMILES:

ClCC1OC(=N)N(C1)C(=O)Nc1ccccc1

InChI:

InChI=1/C11H12ClN3O2/c12-6-9-7-15(10(13)17-9)11(16)14-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,14,16)/b13-10-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7097 kcal/mol

Physical Properties
Molecular Weight: 253.689 g/mol	logS: -2.90121	SlogP: 2.09287	Reactive groups: 1

Topological Properties
Globularity: 0.0304991	Sterimol/B1: 2.76144	Sterimol/B2: 3.32798	Sterimol/B3: 3.43639
Sterimol/B4: 5.0199	Sterimol/L: 15.7173

Surface and Volume Properties
Accessible surface: 461.299	Positive charged surface: 260.344	Negative charged surface: 200.955	Volume: 221.875
Hydrophobic surface: 285.17	Hydrophilic surface: 176.129

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