MMsINC Database Search


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MMsINC code: MMs00404494

Type: Neutral
Formula: C₁₈H₂₄FN₅O₃

SMILES:

Fc1ccccc1CCNC(=O)C1N(CC(N=[N+]=[N-])C1)C(OC(C)(C)C)=O

InChI:

InChI=1/C18H24FN5O3/c1-18(2,3)27-17(26)24-11-13(22-23-20)10-15(24)16(25)21-9-8-12-6-4-5-7-14(12)19/h4-7,13,15H,8-11H2,1-3H3,(H,21,25)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2025 kcal/mol

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -3.52922	SlogP: 3.17267	Reactive groups: 1

Topological Properties
Globularity: 0.0656843	Sterimol/B1: 2.54021	Sterimol/B2: 2.73465	Sterimol/B3: 4.29171
Sterimol/B4: 10.1056	Sterimol/L: 17.2635

Surface and Volume Properties
Accessible surface: 674.939	Positive charged surface: 401.721	Negative charged surface: 273.217	Volume: 353.25
Hydrophobic surface: 489.364	Hydrophilic surface: 185.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.