MMsINC Database Search


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MMsINC code: MMs01945288

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\Nc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H19N5O3/c1-26-15-9-8-12(18(27-2)19(15)28-3)10-23-25-20-17-16(21-11-22-20)13-6-4-5-7-14(13)24-17/h4-11,24H,1-3H3,(H,21,22,25)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.493 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.47755	SlogP: 3.5829	Reactive groups: 0

Topological Properties
Globularity: 0.0168645	Sterimol/B1: 3.23442	Sterimol/B2: 3.34067	Sterimol/B3: 3.34166
Sterimol/B4: 6.30511	Sterimol/L: 20.5606

Surface and Volume Properties
Accessible surface: 647.325	Positive charged surface: 481.256	Negative charged surface: 159.833	Volume: 350.75
Hydrophobic surface: 516.394	Hydrophilic surface: 130.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.