MMsINC Database Search


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MMsINC code: MMs00446181

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H15FN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7736 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -3.81079	SlogP: 3.09077	Reactive groups: 0

Topological Properties
Globularity: 0.128465	Sterimol/B1: 3.57188	Sterimol/B2: 3.67302	Sterimol/B3: 4.19699
Sterimol/B4: 8.87913	Sterimol/L: 13.8269

Surface and Volume Properties
Accessible surface: 527.772	Positive charged surface: 281.208	Negative charged surface: 240.72	Volume: 284
Hydrophobic surface: 407.838	Hydrophilic surface: 119.934

Pharmacophoric Properties
Hydrogen bond donors: 4	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.