MMsINC Database Search


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MMsINC code: MMs00496177

Type: Neutral
Formula: C₁₅H₁₄ClF₂N₃O₂

SMILES:

ClC(F)(F)Oc1ccc(NC(=O)CNCc2cccnc2)cc1

InChI:

InChI=1/C15H14ClF2N3O2/c16-15(17,18)23-13-5-3-12(4-6-13)21-14(22)10-20-9-11-2-1-7-19-8-11/h1-8,20H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.584 kcal/mol

Physical Properties
Molecular Weight: 341.745 g/mol	logS: -3.49459	SlogP: 3.6641	Reactive groups: 0

Topological Properties
Globularity: 0.0419018	Sterimol/B1: 2.42538	Sterimol/B2: 2.80836	Sterimol/B3: 4.79339
Sterimol/B4: 4.85569	Sterimol/L: 19.6842

Surface and Volume Properties
Accessible surface: 577.687	Positive charged surface: 311.164	Negative charged surface: 266.523	Volume: 288.75
Hydrophobic surface: 357.226	Hydrophilic surface: 220.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.