MMsINC Database Search


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MMsINC code: MMs00633123

Type: Neutral
Formula: C₁₇H₁₅FN₄O

SMILES:

Fc1ccc(cc1)CNc1nc(nn1C(=O)C)-c1ccccc1

InChI:

InChI=1/C17H15FN4O/c1-12(23)22-17(19-11-13-7-9-15(18)10-8-13)20-16(21-22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2699 kcal/mol

Physical Properties
Molecular Weight: 310.332 g/mol	logS: -5.4188	SlogP: 3.6228	Reactive groups: 0

Topological Properties
Globularity: 0.044904	Sterimol/B1: 2.29222	Sterimol/B2: 3.61686	Sterimol/B3: 3.62273
Sterimol/B4: 9.44172	Sterimol/L: 17.2718

Surface and Volume Properties
Accessible surface: 576.427	Positive charged surface: 321.239	Negative charged surface: 255.188	Volume: 290.375
Hydrophobic surface: 495.832	Hydrophilic surface: 80.595

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.