MMsINC Database Search


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MMsINC code: MMs03939977

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1ccc(OC)cc1COc1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C19H20N4O3/c1-24-16-5-6-17(25-2)15(8-16)12-26-19-9-18(22-13-23-19)21-11-14-4-3-7-20-10-14/h3-10,13H,11-12H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0708 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.13552	SlogP: 3.6127	Reactive groups: 0

Topological Properties
Globularity: 0.0221066	Sterimol/B1: 2.51187	Sterimol/B2: 3.52595	Sterimol/B3: 3.71268
Sterimol/B4: 10.2493	Sterimol/L: 18.9593

Surface and Volume Properties
Accessible surface: 654.914	Positive charged surface: 505.807	Negative charged surface: 149.107	Volume: 338.75
Hydrophobic surface: 522.319	Hydrophilic surface: 132.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.