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MMsINC code: MMs02082418

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C13H18N4O4/c1-16(2)9-3-8-14-12(18)13(19)15-10-4-6-11(7-5-10)17(20)21/h4-7H,3,8-9H2,1-2H3,(H,14,18)(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1222 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -2.64943	SlogP: 0.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0231369	Sterimol/B1: 2.30856	Sterimol/B2: 2.71262	Sterimol/B3: 3.96722
Sterimol/B4: 5.35528	Sterimol/L: 19.7432

Surface and Volume Properties
Accessible surface: 553.476	Positive charged surface: 362.078	Negative charged surface: 191.397	Volume: 273.875
Hydrophobic surface: 368.854	Hydrophilic surface: 184.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02082419
IFLAB-ZINC05250769