MMsINC Database Search


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MMsINC code: MMs00180316

Type: Neutral
Formula: C₁₈H₁₅FN₄O₄

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc2OCOc2cc1[N+](=O)[O-]

InChI:

InChI=1/C18H15FN4O4/c1-22-15(11-2-4-13(19)5-3-11)9-21-18(22)20-8-12-6-16-17(27-10-26-16)7-14(12)23(24)25/h2-7,9H,8,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6333 kcal/mol

Physical Properties
Molecular Weight: 370.34 g/mol	logS: -5.4847	SlogP: 4.1008	Reactive groups: 0

Topological Properties
Globularity: 0.0698189	Sterimol/B1: 2.54887	Sterimol/B2: 3.73575	Sterimol/B3: 5.43595
Sterimol/B4: 5.86843	Sterimol/L: 19.0125

Surface and Volume Properties
Accessible surface: 584.657	Positive charged surface: 345.862	Negative charged surface: 238.796	Volume: 319.375
Hydrophobic surface: 433.368	Hydrophilic surface: 151.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.