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MMsINC code: MMs02864345

Type: Neutral
Formula: C₁₃H₁₉N₃O₅

SMILES:

OCCN(C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)CCO

InChI:

InChI=1/C13H19N3O5/c1-10(15(5-7-17)6-8-18)13(19)14-11-3-2-4-12(9-11)16(20)21/h2-4,9-10,17-18H,5-8H2,1H3,(H,14,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.263 kcal/mol

Physical Properties
Molecular Weight: 297.311 g/mol	logS: -2.19722	SlogP: 0.2084	Reactive groups: 0

Topological Properties
Globularity: 0.131667	Sterimol/B1: 2.29867	Sterimol/B2: 4.03469	Sterimol/B3: 5.56653
Sterimol/B4: 5.80265	Sterimol/L: 14.7174

Surface and Volume Properties
Accessible surface: 518.782	Positive charged surface: 330.671	Negative charged surface: 188.111	Volume: 268.25
Hydrophobic surface: 312.769	Hydrophilic surface: 206.013

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02864346
PUBCHEM-ZINC02044335