MMsINC Database Search


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MMsINC code: MMs00541233

Type: Neutral
Formula: C₁₇H₂₃FN₄O₃

SMILES:

Fc1cc([N+](=O)[O-])c(N2CCN(CC2)C(=O)CC)cc1N1CCCC1

InChI:

InChI=1/C17H23FN4O3/c1-2-17(23)21-9-7-20(8-10-21)15-12-14(19-5-3-4-6-19)13(18)11-16(15)22(24)25/h11-12H,2-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.33 kcal/mol

Physical Properties
Molecular Weight: 350.394 g/mol	logS: -3.30184	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.113699	Sterimol/B1: 3.20168	Sterimol/B2: 3.25295	Sterimol/B3: 4.20899
Sterimol/B4: 8.96662	Sterimol/L: 14.4837

Surface and Volume Properties
Accessible surface: 581.798	Positive charged surface: 401.605	Negative charged surface: 180.193	Volume: 322
Hydrophobic surface: 435.707	Hydrophilic surface: 146.091

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.