MMsINC Database Search


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MMsINC code: MMs00984169

Type: Neutral
Formula: C₁₆H₁₁FN₄O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)c2cccnc2N(CC#N)C1=O

InChI:

InChI=1/C16H11FN4O2/c17-12-5-3-11(4-6-12)10-21-15(22)13-2-1-8-19-14(13)20(9-7-18)16(21)23/h1-6,8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.148 kcal/mol

Physical Properties
Molecular Weight: 310.288 g/mol	logS: -3.21929	SlogP: 2.59308	Reactive groups: 0

Topological Properties
Globularity: 0.144721	Sterimol/B1: 2.70557	Sterimol/B2: 3.43729	Sterimol/B3: 4.56786
Sterimol/B4: 7.42467	Sterimol/L: 13.627

Surface and Volume Properties
Accessible surface: 504.384	Positive charged surface: 289.323	Negative charged surface: 215.061	Volume: 273.5
Hydrophobic surface: 356.521	Hydrophilic surface: 147.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.