MMsINC Database Search


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MMsINC code: MMs00821677

Type: Neutral
Formula: C₁₃H₁₇N₃O₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)C=O

InChI:

InChI=1/C13H17N3O5/c1-21-12-7-10(6-11(13(12)18)16(19)20)8-14-2-4-15(9-17)5-3-14/h6-7,9,18H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9285 kcal/mol

Physical Properties
Molecular Weight: 295.295 g/mol	logS: -1.84669	SlogP: 0.8494	Reactive groups: 0

Topological Properties
Globularity: 0.107659	Sterimol/B1: 2.12844	Sterimol/B2: 2.77525	Sterimol/B3: 4.5003
Sterimol/B4: 8.68299	Sterimol/L: 13.9937

Surface and Volume Properties
Accessible surface: 513.827	Positive charged surface: 369.82	Negative charged surface: 144.007	Volume: 263
Hydrophobic surface: 321.076	Hydrophilic surface: 192.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00821678
CHEMBRIDGE-ZINC04989457