MMsINC Database Search


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MMsINC code: MMs02798129

Type: Neutral
Formula: C₁₆H₂₁FN₄O₄

SMILES:

Fc1ccc(NC(=O)N2CCCC2C(=O)NC(C)(C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H21FN4O4/c1-16(2,3)19-14(22)12-5-4-8-20(12)15(23)18-10-6-7-11(17)13(9-10)21(24)25/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,23)(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7213 kcal/mol

Physical Properties
Molecular Weight: 352.366 g/mol	logS: -4.11399	SlogP: 2.6449	Reactive groups: 0

Topological Properties
Globularity: 0.101944	Sterimol/B1: 2.64862	Sterimol/B2: 3.53302	Sterimol/B3: 4.19223
Sterimol/B4: 8.90526	Sterimol/L: 14.7692

Surface and Volume Properties
Accessible surface: 584.334	Positive charged surface: 356.543	Negative charged surface: 227.791	Volume: 313
Hydrophobic surface: 416.866	Hydrophilic surface: 167.468

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

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.