MMsINC Database Search


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MMsINC code: MMs00176931

Type: Neutral
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(ccc1)C1N(CC#N)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C14H11FN2O3/c1-8(18)11-12(9-3-2-4-10(15)7-9)17(6-5-16)14(20)13(11)19/h2-4,7,11-12H,6H2,1H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7647 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -2.67275	SlogP: 1.10238	Reactive groups: 0

Topological Properties
Globularity: 0.283051	Sterimol/B1: 2.23978	Sterimol/B2: 4.02562	Sterimol/B3: 4.30272
Sterimol/B4: 8.08588	Sterimol/L: 11.7289

Surface and Volume Properties
Accessible surface: 470.734	Positive charged surface: 218.629	Negative charged surface: 252.105	Volume: 241.25
Hydrophobic surface: 285.6	Hydrophilic surface: 185.134

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

MMs00176932 ASINEX-ZINC00813553	MMs00176933 ASINEX-ZINC00813553	MMs00176934 ASINEX-ZINC00813553
MMs00176935 ASINEX-ZINC00813553