MMsINC Database Search


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MMsINC code: MMs01942791

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)c1ncccc1[N+](=O)[O-]

InChI:

InChI=1/C16H17N3O4/c1-22-14-8-11-5-7-18(10-12(11)9-15(14)23-2)16-13(19(20)21)4-3-6-17-16/h3-4,6,8-9H,5,7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.636 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.20817	SlogP: 2.83607	Reactive groups: 0

Topological Properties
Globularity: 0.0959738	Sterimol/B1: 2.41326	Sterimol/B2: 4.1878	Sterimol/B3: 4.84931
Sterimol/B4: 7.53735	Sterimol/L: 15.7442

Surface and Volume Properties
Accessible surface: 538.954	Positive charged surface: 386.947	Negative charged surface: 152.007	Volume: 286.875
Hydrophobic surface: 445.433	Hydrophilic surface: 93.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.