MMsINC Database Search


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MMsINC code: MMs02705638

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C(Nc1ccc(NC(=O)\C=C\c2ccccc2[N+](=O)[O-])cc1)CC

InChI:

InChI=1/C18H17N3O4/c1-2-17(22)19-14-8-10-15(11-9-14)20-18(23)12-7-13-5-3-4-6-16(13)21(24)25/h3-12H,2H2,1H3,(H,19,22)(H,20,23)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.74 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -5.06214	SlogP: 3.5952	Reactive groups: 0

Topological Properties
Globularity: 0.0112939	Sterimol/B1: 2.53392	Sterimol/B2: 3.60064	Sterimol/B3: 3.67385
Sterimol/B4: 6.24133	Sterimol/L: 20.6379

Surface and Volume Properties
Accessible surface: 612.783	Positive charged surface: 323.264	Negative charged surface: 289.518	Volume: 313.625
Hydrophobic surface: 427.98	Hydrophilic surface: 184.803

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.