MMsINC Database Search


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MMsINC code: MMs03157697

Type: Neutral
Formula: C₁₈H₁₆FN₄O₃+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1cc(n(C)c1N)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H15FN4O3/c1-21-16(13-3-2-4-15(9-13)23(25)26)10-22(18(21)20)11-17(24)12-5-7-14(19)8-6-12/h2-10,20H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6437 kcal/mol

Physical Properties
Molecular Weight: 355.349 g/mol	logS: -5.65499	SlogP: 3.1176	Reactive groups: 0

Topological Properties
Globularity: 0.0629676	Sterimol/B1: 2.38845	Sterimol/B2: 2.94214	Sterimol/B3: 4.35992
Sterimol/B4: 7.49192	Sterimol/L: 18.8916

Surface and Volume Properties
Accessible surface: 580.525	Positive charged surface: 313.23	Negative charged surface: 267.295	Volume: 316.625
Hydrophobic surface: 384.759	Hydrophilic surface: 195.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.