MMsINC Database Search


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MMsINC code: MMs01511571

Type: Neutral
Formula: C₁₄H₁₁ClFN₅O

SMILES:

Clc1cc(F)c(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C)cc1

InChI:

InChI=1/C14H11ClFN5O/c1-7-5-8(2)21-14(17-7)19-12(20-21)13(22)18-11-4-3-9(15)6-10(11)16/h3-6H,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6384 kcal/mol

Physical Properties
Molecular Weight: 319.727 g/mol	logS: -4.50078	SlogP: 3.2897	Reactive groups: 0

Topological Properties
Globularity: 0.0139833	Sterimol/B1: 2.31123	Sterimol/B2: 2.40957	Sterimol/B3: 3.05392
Sterimol/B4: 6.74276	Sterimol/L: 17.8671

Surface and Volume Properties
Accessible surface: 537.669	Positive charged surface: 262.562	Negative charged surface: 275.106	Volume: 269.625
Hydrophobic surface: 415.625	Hydrophilic surface: 122.044

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.