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MMsINC code: MMs01644592

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N4O3/c25-20(13-15-14-21-19-4-2-1-3-18(15)19)23-11-9-22(10-12-23)16-5-7-17(8-6-16)24(26)27/h1-8,14,21H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.967 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.43721	SlogP: 2.96737	Reactive groups: 0

Topological Properties
Globularity: 0.0637662	Sterimol/B1: 2.47487	Sterimol/B2: 2.92844	Sterimol/B3: 4.56441
Sterimol/B4: 7.17188	Sterimol/L: 19.0332

Surface and Volume Properties
Accessible surface: 610.991	Positive charged surface: 349.791	Negative charged surface: 257.59	Volume: 339.25
Hydrophobic surface: 447.961	Hydrophilic surface: 163.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.