MMsINC Database Search


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MMsINC code: MMs02641879

Type: Neutral
Formula: C₁₇H₁₄FN₅O₂

SMILES:

Fc1ccccc1C1n2ncnc2NC(C1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14FN5O2/c18-14-7-2-1-6-13(14)16-9-15(21-17-19-10-20-22(16)17)11-4-3-5-12(8-11)23(24)25/h1-8,10,15-16H,9H2,(H,19,20,21)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.24 kcal/mol

Physical Properties
Molecular Weight: 339.33 g/mol	logS: -5.24721	SlogP: 3.6627	Reactive groups: 0

Topological Properties
Globularity: 0.191392	Sterimol/B1: 3.34871	Sterimol/B2: 3.86451	Sterimol/B3: 4.91751
Sterimol/B4: 6.25304	Sterimol/L: 14.9285

Surface and Volume Properties
Accessible surface: 533.126	Positive charged surface: 272.838	Negative charged surface: 260.287	Volume: 294.625
Hydrophobic surface: 352.77	Hydrophilic surface: 180.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.