MMsINC Database Search


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MMsINC code: MMs01051325

Type: Neutral
Formula: C₁₇H₁₄F₂N₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)C)ccc1F

InChI:

InChI=1/C17H14F2N2O2/c1-10(16(22)20-12-6-7-14(18)15(19)8-12)21-9-11-4-2-3-5-13(11)17(21)23/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9018 kcal/mol

Physical Properties
Molecular Weight: 316.307 g/mol	logS: -4.46102	SlogP: 3.2142	Reactive groups: 0

Topological Properties
Globularity: 0.0828158	Sterimol/B1: 2.18425	Sterimol/B2: 3.40476	Sterimol/B3: 4.22013
Sterimol/B4: 7.56604	Sterimol/L: 16.0606

Surface and Volume Properties
Accessible surface: 535.002	Positive charged surface: 286.497	Negative charged surface: 248.505	Volume: 278.625
Hydrophobic surface: 458.223	Hydrophilic surface: 76.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.