MMsINC Database Search


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MMsINC code: MMs00298097

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C19H20N4O4/c24-22(25)17-8-9-18(19(15-17)23(26)27)21-13-11-20(12-14-21)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)=178.158 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -5.2132	SlogP: 3.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0652209	Sterimol/B1: 3.01116	Sterimol/B2: 3.64247	Sterimol/B3: 3.77534
Sterimol/B4: 6.22003	Sterimol/L: 19.5027

Surface and Volume Properties
Accessible surface: 624.596	Positive charged surface: 325.52	Negative charged surface: 299.076	Volume: 338.625
Hydrophobic surface: 448.161	Hydrophilic surface: 176.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00298098
ASINEX-ZINC04043671