MMsINC Database Search


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MMsINC code: MMs00182560

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

o1cccc1CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C21H17N3O5/c25-20(16-7-2-1-3-8-16)23-19(21(26)22-14-18-10-5-11-29-18)13-15-6-4-9-17(12-15)24(27)28/h1-13H,14H2,(H,22,26)(H,23,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.036 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.35255	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.108986	Sterimol/B1: 4.00376	Sterimol/B2: 5.07302	Sterimol/B3: 5.13211
Sterimol/B4: 6.56482	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 634.027	Positive charged surface: 299.148	Negative charged surface: 334.879	Volume: 353.25
Hydrophobic surface: 487.736	Hydrophilic surface: 146.291

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.