MMsINC Database Search


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MMsINC code: MMs00179349

Type: Neutral
Formula: C₂₁H₁₆N₄O₅

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2cc([N+](=O)[O-])c(OCC)cc2)ccc1

InChI:

InChI=1/C21H16N4O5/c1-2-29-17-9-8-13(12-16(17)25(27)28)20(26)23-15-6-3-5-14(11-15)21-24-19-18(30-21)7-4-10-22-19/h3-12H,2H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.688 kcal/mol

Physical Properties
Molecular Weight: 404.382 g/mol	logS: -8.28984	SlogP: 4.449	Reactive groups: 0

Topological Properties
Globularity: 0.0182548	Sterimol/B1: 2.4304	Sterimol/B2: 4.39679	Sterimol/B3: 5.04272
Sterimol/B4: 6.94822	Sterimol/L: 20.983

Surface and Volume Properties
Accessible surface: 673.487	Positive charged surface: 382.807	Negative charged surface: 290.68	Volume: 357.5
Hydrophobic surface: 475.853	Hydrophilic surface: 197.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.