MMsINC Database Search


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MMsINC code: MMs02543936

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC=C2)c1\C=C\C(O)=O

InChI:

InChI=1/C16H11FN2O2/c17-12-6-4-11(5-7-12)16-13(8-9-15(20)21)19-10-2-1-3-14(19)18-16/h1-10H,(H,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1126 kcal/mol

Physical Properties
Molecular Weight: 282.274 g/mol	logS: -3.93402	SlogP: 3.2845	Reactive groups: 0

Topological Properties
Globularity: 0.057131	Sterimol/B1: 3.01143	Sterimol/B2: 3.14461	Sterimol/B3: 3.8964
Sterimol/B4: 6.58577	Sterimol/L: 14.0129

Surface and Volume Properties
Accessible surface: 492.207	Positive charged surface: 243.836	Negative charged surface: 248.371	Volume: 254
Hydrophobic surface: 383.829	Hydrophilic surface: 108.378

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

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

MMs02543937
OAKWOOD-ZINC02510950