MMsINC Database Search


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MMsINC code: MMs03109589

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1ncnc(NCc2ncc(nc2)C)c1

InChI:

InChI=1/C19H20N6O/c1-13-9-21-16(10-20-13)11-22-18-8-17(23-12-24-18)14-4-6-15(7-5-14)19(26)25(2)3/h4-10,12H,11H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.588 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -2.54871	SlogP: 2.82232	Reactive groups: 0

Topological Properties
Globularity: 0.0228162	Sterimol/B1: 2.65933	Sterimol/B2: 3.51736	Sterimol/B3: 3.56915
Sterimol/B4: 8.62597	Sterimol/L: 19.9415

Surface and Volume Properties
Accessible surface: 637.933	Positive charged surface: 473.204	Negative charged surface: 159.609	Volume: 338.25
Hydrophobic surface: 481.004	Hydrophilic surface: 156.929

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.