MMsINC Database Search


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MMsINC code: MMs01858600

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O1CCCC1COC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C19H20N4O3/c1-2-9-23-17(20)15(19(24)26-11-12-6-5-10-25-12)16-18(23)22-14-8-4-3-7-13(14)21-16/h2-4,7-8,12H,1,5-6,9-11,20H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.433 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.15153	SlogP: 2.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0788187	Sterimol/B1: 2.097	Sterimol/B2: 2.49152	Sterimol/B3: 5.92553
Sterimol/B4: 10.3244	Sterimol/L: 16.4468

Surface and Volume Properties
Accessible surface: 637.521	Positive charged surface: 421.18	Negative charged surface: 216.341	Volume: 332.375
Hydrophobic surface: 451.714	Hydrophilic surface: 185.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.