MMsINC Database Search


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MMsINC code: MMs02547497

Type: Ionized
Formula: C₁₇H₁₂FN₂O₂-

SMILES:

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

InChI:

InChI=1/C17H13FN2O2/c1-11-2-8-15-19-17(12-3-5-13(18)6-4-12)14(20(15)10-11)7-9-16(21)22/h2-10H,1H3,(H,21,22)/p-1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8198 kcal/mol

Physical Properties
Molecular Weight: 295.293 g/mol	logS: -4.21142	SlogP: 2.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0484821	Sterimol/B1: 3.04517	Sterimol/B2: 3.40418	Sterimol/B3: 5.22838
Sterimol/B4: 5.99275	Sterimol/L: 14.9915

Surface and Volume Properties
Accessible surface: 517.309	Positive charged surface: 249.388	Negative charged surface: 267.92	Volume: 270.375
Hydrophobic surface: 402.227	Hydrophilic surface: 115.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02547496
OAKWOOD-ZINC02599667