MMsINC Database Search


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MMsINC code: MMs02547327

Type: Ionized
Formula: C₁₇H₁₂FN₂O₂-

SMILES:

Fc1ccc(cc1)-c1nc2n(C=CC=C2C)c1\C=C\C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2913 kcal/mol

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

Topological Properties
Globularity: 0.0574883	Sterimol/B1: 2.44824	Sterimol/B2: 3.11524	Sterimol/B3: 3.26888
Sterimol/B4: 8.90699	Sterimol/L: 13.7295

Surface and Volume Properties
Accessible surface: 517.641	Positive charged surface: 251.429	Negative charged surface: 266.212	Volume: 272.5
Hydrophobic surface: 408.757	Hydrophilic surface: 108.884

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

search links for this molecule:

Parent related molecule:

MMs02547326
OAKWOOD-ZINC02599601