MMsINC Database Search


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MMsINC code: MMs00649315

Type: Neutral
Formula: C₂₀H₁₄ClFN₄O

SMILES:

Clc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(F)cc4)cc3n2)cc1

InChI:

InChI=1/C20H14ClFN4O/c1-12-10-18-19(25-26(24-18)16-8-4-14(21)5-9-16)11-17(12)23-20(27)13-2-6-15(22)7-3-13/h2-11H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.322 kcal/mol

Physical Properties
Molecular Weight: 380.81 g/mol	logS: -6.03426	SlogP: 4.77372	Reactive groups: 0

Topological Properties
Globularity: 0.00730289	Sterimol/B1: 2.28599	Sterimol/B2: 2.37509	Sterimol/B3: 2.87312
Sterimol/B4: 8.13083	Sterimol/L: 20.8031

Surface and Volume Properties
Accessible surface: 623.252	Positive charged surface: 274.629	Negative charged surface: 348.623	Volume: 333.75
Hydrophobic surface: 548.268	Hydrophilic surface: 74.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.