MMsINC Database Search


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MMsINC code: MMs02637004

Type: Neutral
Formula: C₁₄H₈F₂N₄O₂

SMILES:

Fc1ccc(-n2ncnc2-c2ccc(F)cc2)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H8F2N4O2/c15-10-3-1-9(2-4-10)14-17-8-18-19(14)11-5-6-12(16)13(7-11)20(21)22/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8257 kcal/mol

Physical Properties
Molecular Weight: 302.24 g/mol	logS: -5.7671	SlogP: 3.1207	Reactive groups: 0

Topological Properties
Globularity: 0.0839389	Sterimol/B1: 2.48734	Sterimol/B2: 3.81727	Sterimol/B3: 4.13105
Sterimol/B4: 7.04051	Sterimol/L: 13.64

Surface and Volume Properties
Accessible surface: 471.132	Positive charged surface: 209.652	Negative charged surface: 261.479	Volume: 244.625
Hydrophobic surface: 324.981	Hydrophilic surface: 146.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.