MMsINC Database Search


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MMsINC code: MMs00536377

Type: Neutral
Formula: C₁₆H₁₅N₃O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C16H15N3O6/c1-10(11-3-5-15(25-2)6-4-11)17-16(20)12-7-13(18(21)22)9-14(8-12)19(23)24/h3-10H,1-2H3,(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2778 kcal/mol

Physical Properties
Molecular Weight: 345.311 g/mol	logS: -5.25696	SlogP: 3.0981	Reactive groups: 0

Topological Properties
Globularity: 0.0483271	Sterimol/B1: 2.18287	Sterimol/B2: 2.24493	Sterimol/B3: 4.84951
Sterimol/B4: 8.35504	Sterimol/L: 17.3329

Surface and Volume Properties
Accessible surface: 573.179	Positive charged surface: 266.662	Negative charged surface: 306.517	Volume: 297.375
Hydrophobic surface: 346.664	Hydrophilic surface: 226.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.