MMsINC Database Search


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MMsINC code: MMs00176934

Type: Tautomer
Formula: C₁₄H₁₁FN₂O₃

SMILES:

Fc1cc(ccc1)C\1N(CC#N)C(=O)C(=O)/C/1=C(/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/h2-4,7,12,18H,6H2,1H3/b11-8-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3422 kcal/mol

Physical Properties
Molecular Weight: 274.251 g/mol	logS: -2.77441	SlogP: 1.72918	Reactive groups: 1

Topological Properties
Globularity: 0.344787	Sterimol/B1: 2.90407	Sterimol/B2: 3.7233	Sterimol/B3: 4.97546
Sterimol/B4: 6.82424	Sterimol/L: 10.9266

Surface and Volume Properties
Accessible surface: 451.09	Positive charged surface: 211.818	Negative charged surface: 239.272	Volume: 239.25
Hydrophobic surface: 255.506	Hydrophilic surface: 195.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00176931
ASINEX-ZINC00813553