MMsINC Database Search


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MMsINC code: MMs03129554

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O=[N+]([O-])c1ccc(N(CCN(C)c2ccc([N+](=O)[O-])cc2)C)cc1

InChI:

InChI=1/C16H18N4O4/c1-17(13-3-7-15(8-4-13)19(21)22)11-12-18(2)14-5-9-16(10-6-14)20(23)24/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.989 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -4.6145	SlogP: 3.0756	Reactive groups: 0

Topological Properties
Globularity: 0.0285783	Sterimol/B1: 2.24464	Sterimol/B2: 2.48065	Sterimol/B3: 2.95609
Sterimol/B4: 9.02139	Sterimol/L: 15.2011

Surface and Volume Properties
Accessible surface: 553.159	Positive charged surface: 285.753	Negative charged surface: 267.406	Volume: 301.25
Hydrophobic surface: 374.487	Hydrophilic surface: 178.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.