MMsINC Database Search


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MMsINC code: MMs01633177

Type: Neutral
Formula: C₁₇H₁₇FN₄O₃

SMILES:

Fc1ccccc1N1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C17H17FN4O3/c18-13-3-1-2-4-14(13)20-7-9-21(10-8-20)15-6-5-12(17(19)23)11-16(15)22(24)25/h1-6,11H,7-10H2,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.062 kcal/mol

Physical Properties
Molecular Weight: 344.346 g/mol	logS: -4.52021	SlogP: 2.1594	Reactive groups: 0

Topological Properties
Globularity: 0.0428553	Sterimol/B1: 3.5197	Sterimol/B2: 3.64576	Sterimol/B3: 4.49974
Sterimol/B4: 5.25961	Sterimol/L: 17.821

Surface and Volume Properties
Accessible surface: 556.591	Positive charged surface: 313.384	Negative charged surface: 243.207	Volume: 305.25
Hydrophobic surface: 364.759	Hydrophilic surface: 191.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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.