MMsINC Database Search


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MMsINC code: MMs02991275

Type: Neutral
Formula: C₁₇H₁₇N₃O₇

SMILES:

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

InChI:

InChI=1/C17H17N3O7/c1-26-8-2-7-18-17(21)12-3-5-15(6-4-12)27-16-10-13(19(22)23)9-14(11-16)20(24)25/h3-6,9-11H,2,7-8H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8623 kcal/mol

Physical Properties
Molecular Weight: 375.337 g/mol	logS: -5.23859	SlogP: 3.0616	Reactive groups: 0

Topological Properties
Globularity: 0.0388923	Sterimol/B1: 2.3673	Sterimol/B2: 4.08859	Sterimol/B3: 5.2131
Sterimol/B4: 5.30301	Sterimol/L: 21.5397

Surface and Volume Properties
Accessible surface: 650.348	Positive charged surface: 352.4	Negative charged surface: 297.948	Volume: 324.125
Hydrophobic surface: 431.048	Hydrophilic surface: 219.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.