MMsINC Database Search


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MMsINC code: MMs01934921

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H20N6O3/c1-3-28-15-10-8-13(9-11-15)21-18-16(25(26)27)17(20)23-19(24-18)22-14-6-4-12(2)5-7-14/h4-11H,3H2,1-2H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1608 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -6.11526	SlogP: 4.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0246817	Sterimol/B1: 2.47353	Sterimol/B2: 2.7412	Sterimol/B3: 3.31513
Sterimol/B4: 9.53498	Sterimol/L: 19.3055

Surface and Volume Properties
Accessible surface: 662.233	Positive charged surface: 392.339	Negative charged surface: 269.894	Volume: 352.25
Hydrophobic surface: 443.84	Hydrophilic surface: 218.393

Pharmacophoric Properties
Hydrogen bond donors: 3	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.