MMsINC Database Search


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MMsINC code: MMs01926858

Type: Neutral
Formula: C₁₅H₁₄ClFN₆O₃

SMILES:

Clc1cccc(F)c1\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CCO

InChI:

InChI=1/C15H14ClFN6O3/c1-22-12-11(13(25)20-15(22)26)23(5-6-24)14(19-12)21-18-7-8-9(16)3-2-4-10(8)17/h2-4,7,24H,5-6H2,1H3,(H,19,21)(H,20,25,26)/b18-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8328 kcal/mol

Physical Properties
Molecular Weight: 380.767 g/mol	logS: -3.84482	SlogP: 1.6799	Reactive groups: 0

Topological Properties
Globularity: 0.0216546	Sterimol/B1: 2.32063	Sterimol/B2: 2.55219	Sterimol/B3: 2.90802
Sterimol/B4: 9.94746	Sterimol/L: 16.0625

Surface and Volume Properties
Accessible surface: 582.486	Positive charged surface: 366.397	Negative charged surface: 216.089	Volume: 311.25
Hydrophobic surface: 357.805	Hydrophilic surface: 224.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.