MMsINC Database Search


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MMsINC code: MMs00688131

Type: Neutral
Formula: C₂₀H₁₇N₄O₄+

SMILES:

O(C(=O)c1cc2[nH]c3c(c2[n+](c1N)-c1ccc([N+](=O)[O-])cc1)cccc3
)CC

InChI:

InChI=1/C20H16N4O4/c1-2-28-20(25)15-11-17-18(14-5-3-4-6-16(14)22-17)23(19(15)21)12-7-9-13(10-8-12)24(26)27/h3-11H,2H2,1H3,(H2,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.56 kcal/mol

Physical Properties
Molecular Weight: 377.38 g/mol	logS: -5.45691	SlogP: 3.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0388815	Sterimol/B1: 3.29764	Sterimol/B2: 3.48148	Sterimol/B3: 6.00446
Sterimol/B4: 6.75777	Sterimol/L: 16.9514

Surface and Volume Properties
Accessible surface: 611.29	Positive charged surface: 337.256	Negative charged surface: 268.906	Volume: 336.375
Hydrophobic surface: 411.51	Hydrophilic surface: 199.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.