MMsINC Database Search


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MMsINC code: MMs01969931

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2c3c(oc12)nc(cc3C)C

InChI:

InChI=1/C15H16N4O2/c1-9-7-10(2)18-15-11(9)12-13(21-15)14(17-8-16-12)19-3-5-20-6-4-19/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.662 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -4.37237	SlogP: 2.22444	Reactive groups: 0

Topological Properties
Globularity: 0.0306309	Sterimol/B1: 2.9659	Sterimol/B2: 3.2163	Sterimol/B3: 3.22597
Sterimol/B4: 7.17252	Sterimol/L: 14.7814

Surface and Volume Properties
Accessible surface: 509.883	Positive charged surface: 397.599	Negative charged surface: 106.746	Volume: 265.875
Hydrophobic surface: 391.279	Hydrophilic surface: 118.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.