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MMsINC code: MMs00628610

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O=C(N(Cc1cn(nc1C)CC)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H20N4O3/c1-4-20-12-15(13(2)18-20)11-19(3)17(22)10-7-14-5-8-16(9-6-14)21(23)24/h5-10,12H,4,11H2,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0475 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.45962	SlogP: 3.32422	Reactive groups: 0

Topological Properties
Globularity: 0.0696921	Sterimol/B1: 2.45493	Sterimol/B2: 2.86601	Sterimol/B3: 4.91077
Sterimol/B4: 6.97544	Sterimol/L: 18.31

Surface and Volume Properties
Accessible surface: 607.921	Positive charged surface: 348.783	Negative charged surface: 259.137	Volume: 318
Hydrophobic surface: 442.258	Hydrophilic surface: 165.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.