MMsINC Database Search


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MMsINC code: MMs03248535

Type: Neutral
Formula: C₂₀H₁₉N₅O₄

SMILES:

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

InChI:

InChI=1/C20H19N5O4/c1-12-18(25(27)28)19(22-15-8-10-17(29-3)11-9-15)24-20(21-12)23-16-6-4-14(5-7-16)13(2)26/h4-11H,1-3H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.464 kcal/mol

Physical Properties
Molecular Weight: 393.403 g/mol	logS: -5.90765	SlogP: 4.39162	Reactive groups: 0

Topological Properties
Globularity: 0.0273648	Sterimol/B1: 2.70815	Sterimol/B2: 2.78514	Sterimol/B3: 3.55299
Sterimol/B4: 10.3316	Sterimol/L: 17.595

Surface and Volume Properties
Accessible surface: 655.747	Positive charged surface: 380.374	Negative charged surface: 275.374	Volume: 355.375
Hydrophobic surface: 480.453	Hydrophilic surface: 175.294

Pharmacophoric Properties
Hydrogen bond donors: 2	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.