MMsINC Database Search


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MMsINC code: MMs02928943

Type: Neutral
Formula: C₁₃H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cn(nc1C(=O)N)CC

InChI:

InChI=1/C13H13FN4O2/c1-2-18-7-10(11(17-18)12(15)19)16-13(20)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5068 kcal/mol

Physical Properties
Molecular Weight: 276.271 g/mol	logS: -2.71215	SlogP: 1.6597	Reactive groups: 0

Topological Properties
Globularity: 0.0157455	Sterimol/B1: 2.43846	Sterimol/B2: 2.6843	Sterimol/B3: 3.58311
Sterimol/B4: 7.23649	Sterimol/L: 15.6016

Surface and Volume Properties
Accessible surface: 493.998	Positive charged surface: 295.918	Negative charged surface: 198.08	Volume: 246.25
Hydrophobic surface: 307.865	Hydrophilic surface: 186.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.