MMsINC Database Search


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MMsINC code: MMs00581707

Type: Neutral
Formula: C₁₈H₂₁N₅O₄

SMILES:

O(C)c1cc(C2N=NN=N2)c(NCc2cc(OC)c(OC)cc2)cc1OC

InChI:

InChI=1/C18H21N5O4/c1-24-14-6-5-11(7-15(14)25-2)10-19-13-9-17(27-4)16(26-3)8-12(13)18-20-22-23-21-18/h5-9,18-19H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.584 kcal/mol

Physical Properties
Molecular Weight: 371.397 g/mol	logS: -3.34465	SlogP: 4.5266	Reactive groups: 0

Topological Properties
Globularity: 0.1298	Sterimol/B1: 2.22875	Sterimol/B2: 5.71286	Sterimol/B3: 6.37387
Sterimol/B4: 7.27234	Sterimol/L: 18.2122

Surface and Volume Properties
Accessible surface: 642.204	Positive charged surface: 462.091	Negative charged surface: 115.002	Volume: 341.5
Hydrophobic surface: 571.612	Hydrophilic surface: 70.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 8	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: 0

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Ions/Tautomers related molecules: no related molecules available.