MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02458260

Type: Neutral
Formula: C₁₇H₂₃N₅O₅

SMILES:

O=C1N(C=Nc2c1cc([N+](=O)[O-])c(NCCCN(C)C)c2)CC(OCC)=O

InChI:

InChI=1/C17H23N5O5/c1-4-27-16(23)10-21-11-19-13-9-14(18-6-5-7-20(2)3)15(22(25)26)8-12(13)17(21)24/h8-9,11,18H,4-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0238 kcal/mol

Physical Properties
Molecular Weight: 377.401 g/mol	logS: -3.40347	SlogP: 1.6371	Reactive groups: 1

Topological Properties
Globularity: 0.0274146	Sterimol/B1: 2.43362	Sterimol/B2: 3.25436	Sterimol/B3: 4.47577
Sterimol/B4: 7.16612	Sterimol/L: 21.5221

Surface and Volume Properties
Accessible surface: 672.845	Positive charged surface: 481.662	Negative charged surface: 191.183	Volume: 348.625
Hydrophobic surface: 453.196	Hydrophilic surface: 219.649

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02458261
NCID-ZINC05390254