MMsINC Database Search


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MMsINC code: MMs01697657

Type: Neutral
Formula: C₁₇H₁₅N₃O₇

SMILES:

O1CCOc2c1cc(cc2)CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C17H15N3O7/c21-17(12-8-13(19(22)23)10-14(9-12)20(24)25)18-4-3-11-1-2-15-16(7-11)27-6-5-26-15/h1-2,7-10H,3-6H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.952 kcal/mol

Physical Properties
Molecular Weight: 373.321 g/mol	logS: -5.19044	SlogP: 2.24667	Reactive groups: 0

Topological Properties
Globularity: 0.0416446	Sterimol/B1: 2.64448	Sterimol/B2: 4.42021	Sterimol/B3: 5.3825
Sterimol/B4: 5.96417	Sterimol/L: 19.6511

Surface and Volume Properties
Accessible surface: 605.502	Positive charged surface: 309.413	Negative charged surface: 296.089	Volume: 315.5
Hydrophobic surface: 377.52	Hydrophilic surface: 227.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.