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MMsINC code: MMs00715126

Type: Neutral
Formula: C₂₀H₂₀N₄O₅

SMILES:

O=C(N1CCN(CC1)C\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[
O-]

InChI:

InChI=1/C20H20N4O5/c25-20(18-9-8-17(23(26)27)15-19(18)24(28)29)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.189 kcal/mol

Physical Properties
Molecular Weight: 396.403 g/mol	logS: -5.32593	SlogP: 2.9742	Reactive groups: 0

Topological Properties
Globularity: 0.0994968	Sterimol/B1: 3.46061	Sterimol/B2: 4.29781	Sterimol/B3: 4.90999
Sterimol/B4: 7.83827	Sterimol/L: 16.4545

Surface and Volume Properties
Accessible surface: 647.083	Positive charged surface: 340.678	Negative charged surface: 306.405	Volume: 358.375
Hydrophobic surface: 457.49	Hydrophilic surface: 189.593

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

MMs00715127
CHEMBRIDGE-ZINC02749772