MMsINC Database Search


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MMsINC code: MMs03519640

Type: Neutral
Formula: C₁₂H₁₁FN₂O₃

SMILES:

Fc1cc2c(OC(CC23NC(=O)NC3=O)C)cc1

InChI:

InChI=1/C12H11FN2O3/c1-6-5-12(10(16)14-11(17)15-12)8-4-7(13)2-3-9(8)18-6/h2-4,6H,5H2,1H3,(H2,14,15,16,17)/t6-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7681 kcal/mol

Physical Properties
Molecular Weight: 250.229 g/mol	logS: -2.93156	SlogP: 1.3429	Reactive groups: 0

Topological Properties
Globularity: 0.17401	Sterimol/B1: 3.52652	Sterimol/B2: 3.54001	Sterimol/B3: 4.0066
Sterimol/B4: 6.99322	Sterimol/L: 11.4034

Surface and Volume Properties
Accessible surface: 413.74	Positive charged surface: 229.74	Negative charged surface: 184	Volume: 210.125
Hydrophobic surface: 245.818	Hydrophilic surface: 167.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.