MMsINC Database Search


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MMsINC code: MMs03276327

Type: Neutral
Formula: C₁₅H₂₁FN₄O₅

SMILES:

Fc1cc(NC2CC(N(O)C(C2)(C)C)(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-
]

InChI:

InChI=1/C15H21FN4O5/c1-14(2)7-9(8-15(3,4)20(14)25)17-11-5-10(16)12(18(21)22)6-13(11)19(23)24/h5-6,9,17,25H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.446 kcal/mol

Physical Properties
Molecular Weight: 356.354 g/mol	logS: -4.48833	SlogP: 3.4648	Reactive groups: 0

Topological Properties
Globularity: 0.138978	Sterimol/B1: 2.07633	Sterimol/B2: 4.55091	Sterimol/B3: 5.01127
Sterimol/B4: 6.23814	Sterimol/L: 14.9926

Surface and Volume Properties
Accessible surface: 544.475	Positive charged surface: 265.021	Negative charged surface: 279.454	Volume: 307.375
Hydrophobic surface: 291.868	Hydrophilic surface: 252.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.