MMsINC Database Search


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MMsINC code: MMs01916093

Type: Neutral
Formula: C₁₉H₂₀N₆O₄

SMILES:

O(CC)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])Nc2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H20N6O4/c1-3-29-14-9-7-12(8-10-14)21-18-16(25(26)27)17(20)23-19(24-18)22-13-5-4-6-15(11-13)28-2/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)=94.5052 kcal/mol

Physical Properties
Molecular Weight: 396.407 g/mol	logS: -5.69172	SlogP: 3.8615	Reactive groups: 0

Topological Properties
Globularity: 0.0306726	Sterimol/B1: 2.89244	Sterimol/B2: 3.06022	Sterimol/B3: 3.53126
Sterimol/B4: 9.15589	Sterimol/L: 19.7405

Surface and Volume Properties
Accessible surface: 679.009	Positive charged surface: 429.151	Negative charged surface: 249.858	Volume: 357.625
Hydrophobic surface: 451.68	Hydrophilic surface: 227.329

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.