MMsINC Database Search


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MMsINC code: MMs02928896

Type: Neutral
Formula: C₁₃H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cnn(CC)c1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0823 kcal/mol

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

Topological Properties
Globularity: 0.0383959	Sterimol/B1: 2.09221	Sterimol/B2: 3.79126	Sterimol/B3: 4.2741
Sterimol/B4: 5.13069	Sterimol/L: 15.7875

Surface and Volume Properties
Accessible surface: 491.606	Positive charged surface: 290.977	Negative charged surface: 200.628	Volume: 245.125
Hydrophobic surface: 327.387	Hydrophilic surface: 164.219

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.