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MMsINC code: MMs00715313

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.958 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.31978	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.0439148	Sterimol/B1: 2.51249	Sterimol/B2: 3.07051	Sterimol/B3: 4.04001
Sterimol/B4: 6.97076	Sterimol/L: 18.8335

Surface and Volume Properties
Accessible surface: 603.76	Positive charged surface: 342.566	Negative charged surface: 258.009	Volume: 338.875
Hydrophobic surface: 432.455	Hydrophilic surface: 171.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00715314
CHEMBRIDGE-ZINC02752226