MMsINC Database Search


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MMsINC code: MMs00178240

Type: Neutral
Formula: C₁₅H₁₂ClF₂N₅O

SMILES:

Clc1cccc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C(F)F)c1C

InChI:

InChI=1/C15H12ClF2N5O/c1-7-6-11(12(17)18)23-15(19-7)21-13(22-23)14(24)20-10-5-3-4-9(16)8(10)2/h3-6,12H,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4669 kcal/mol

Physical Properties
Molecular Weight: 351.744 g/mol	logS: -4.88702	SlogP: 4.12412	Reactive groups: 0

Topological Properties
Globularity: 0.0182667	Sterimol/B1: 2.45261	Sterimol/B2: 2.54106	Sterimol/B3: 3.64608
Sterimol/B4: 6.86798	Sterimol/L: 16.7462

Surface and Volume Properties
Accessible surface: 559.993	Positive charged surface: 261.941	Negative charged surface: 298.052	Volume: 288.75
Hydrophobic surface: 375.264	Hydrophilic surface: 184.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.