MMsINC Database Search


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MMsINC code: MMs02110788

Type: Ionized
Formula: C₁₄H₁₀FN₂O₃-

SMILES:

Fc1ccc(NNC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C14H11FN2O3/c15-9-5-7-10(8-6-9)16-17-13(18)11-3-1-2-4-12(11)14(19)20/h1-8,16H,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1561 kcal/mol

Physical Properties
Molecular Weight: 273.243 g/mol	logS: -3.57699	SlogP: 0.9461	Reactive groups: 0

Topological Properties
Globularity: 0.0550964	Sterimol/B1: 2.16411	Sterimol/B2: 3.21216	Sterimol/B3: 4.65093
Sterimol/B4: 5.3258	Sterimol/L: 14.978

Surface and Volume Properties
Accessible surface: 475.873	Positive charged surface: 221.138	Negative charged surface: 254.735	Volume: 240.375
Hydrophobic surface: 352.597	Hydrophilic surface: 123.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02110787
KEYORGANICS-ZINC02569417