MMsINC Database Search


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MMsINC code: MMs01190888

Type: Neutral
Formula: C₁₈H₁₁FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncccc1-c1oc2cccnc2n1

InChI:

InChI=1/C18H11FN4O2/c19-12-7-5-11(6-8-12)17(24)22-15-13(3-1-9-20-15)18-23-16-14(25-18)4-2-10-21-16/h1-10H,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1757 kcal/mol

Physical Properties
Molecular Weight: 334.31 g/mol	logS: -6.47012	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0245135	Sterimol/B1: 2.43755	Sterimol/B2: 2.87969	Sterimol/B3: 3.24571
Sterimol/B4: 10.3035	Sterimol/L: 14.3145

Surface and Volume Properties
Accessible surface: 559.778	Positive charged surface: 320.756	Negative charged surface: 239.022	Volume: 291.125
Hydrophobic surface: 459.962	Hydrophilic surface: 99.816

Pharmacophoric Properties
Hydrogen bond donors: 1	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.