MMsINC Database Search


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MMsINC code: MMs00096733

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(-n2nc(C)c(-c3cc([N+](=O)[O-])ccc3)c2C)cc1

InChI:

InChI=1/C17H14FN3O2/c1-11-17(13-4-3-5-16(10-13)21(22)23)12(2)20(19-11)15-8-6-14(18)7-9-15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8441 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -5.67716	SlogP: 4.20344	Reactive groups: 0

Topological Properties
Globularity: 0.0825813	Sterimol/B1: 2.11683	Sterimol/B2: 2.23998	Sterimol/B3: 5.46042
Sterimol/B4: 6.78746	Sterimol/L: 16.5021

Surface and Volume Properties
Accessible surface: 535.63	Positive charged surface: 246.301	Negative charged surface: 289.329	Volume: 282
Hydrophobic surface: 434.587	Hydrophilic surface: 101.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.