MMsINC Database Search


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MMsINC code: MMs02200209

Type: Neutral
Formula: C₁₆H₁₃FN₄O₅

SMILES:

Fc1ccc(cc1)C(=O)NCC(=O)N\N=C\c1cc([N+](=O)[O-])c(O)cc1

InChI:

InChI=1/C16H13FN4O5/c17-12-4-2-11(3-5-12)16(24)18-9-15(23)20-19-8-10-1-6-14(22)13(7-10)21(25)26/h1-8,22H,9H2,(H,18,24)(H,20,23)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.486 kcal/mol

Physical Properties
Molecular Weight: 360.301 g/mol	logS: -4.43398	SlogP: 1.3196	Reactive groups: 0

Topological Properties
Globularity: 0.0019157	Sterimol/B1: 2.37462	Sterimol/B2: 2.37506	Sterimol/B3: 3.29605
Sterimol/B4: 5.31134	Sterimol/L: 21.024

Surface and Volume Properties
Accessible surface: 604.585	Positive charged surface: 305.347	Negative charged surface: 299.238	Volume: 302.875
Hydrophobic surface: 357.609	Hydrophilic surface: 246.976

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.