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MMsINC code: MMs03331257

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

o1cccc1\C=N\NC(=O)C1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H20N4O4/c23-18(20-19-12-17-2-1-11-26-17)15-7-9-21(10-8-15)13-14-3-5-16(6-4-14)22(24)25/h1-6,11-12,15H,7-10,13H2,(H,20,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0754 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -4.2867	SlogP: 2.8165	Reactive groups: 0

Topological Properties
Globularity: 0.0530545	Sterimol/B1: 3.50512	Sterimol/B2: 3.86022	Sterimol/B3: 4.31137
Sterimol/B4: 6.59911	Sterimol/L: 19.5795

Surface and Volume Properties
Accessible surface: 634.86	Positive charged surface: 364.426	Negative charged surface: 270.434	Volume: 328.75
Hydrophobic surface: 457.116	Hydrophilic surface: 177.744

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

MMs03331258
PUBCHEM-ZINC05635805