MMsINC Database Search


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MMsINC code: MMs00498347

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O1CCN(CC1)c1nc2-c3c(n(nc3C)-c3ncccc3)CCc2cn1

InChI:

InChI=1/C19H20N6O/c1-13-17-15(25(23-13)16-4-2-3-7-20-16)6-5-14-12-21-19(22-18(14)17)24-8-10-26-11-9-24/h2-4,7,12H,5-6,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.785 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -3.39579	SlogP: 1.96786	Reactive groups: 0

Topological Properties
Globularity: 0.0307847	Sterimol/B1: 2.46994	Sterimol/B2: 2.56647	Sterimol/B3: 4.39804
Sterimol/B4: 7.83471	Sterimol/L: 18.2279

Surface and Volume Properties
Accessible surface: 596.578	Positive charged surface: 462.885	Negative charged surface: 133.693	Volume: 332.125
Hydrophobic surface: 519.827	Hydrophilic surface: 76.751

Pharmacophoric Properties
Hydrogen bond donors: 0	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.