MMsINC Database Search


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MMsINC code: MMs00664158

Type: Neutral
Formula: C₂₀H₁₆N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc([N+](=O)[O-])ccc1)-c1ccccc1)
C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4644 kcal/mol

Physical Properties
Molecular Weight: 376.372 g/mol	logS: -5.07242	SlogP: 3.6943	Reactive groups: 0

Topological Properties
Globularity: 0.0705493	Sterimol/B1: 2.08541	Sterimol/B2: 3.16318	Sterimol/B3: 3.96503
Sterimol/B4: 10.1088	Sterimol/L: 15.1232

Surface and Volume Properties
Accessible surface: 589.487	Positive charged surface: 344.168	Negative charged surface: 245.318	Volume: 337.625
Hydrophobic surface: 433.433	Hydrophilic surface: 156.054

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: no related molecules available.