MMsINC Database Search


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MMsINC code: MMs01757408

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O(CC(=O)N\N=C\c1c2c(n(c1)C)cccc2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H16N4O4/c1-21-11-13(14-6-2-3-7-15(14)21)10-19-20-18(23)12-26-17-9-5-4-8-16(17)22(24)25/h2-11H,12H2,1H3,(H,20,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.258 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.58911	SlogP: 2.9748	Reactive groups: 0

Topological Properties
Globularity: 0.00282973	Sterimol/B1: 2.37828	Sterimol/B2: 2.51291	Sterimol/B3: 2.90371
Sterimol/B4: 6.67501	Sterimol/L: 19.3456

Surface and Volume Properties
Accessible surface: 619.533	Positive charged surface: 346.735	Negative charged surface: 266.959	Volume: 321
Hydrophobic surface: 447.715	Hydrophilic surface: 171.818

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: no related molecules available.