MMsINC Database Search


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MMsINC code: MMs01942182

Type: Neutral
Formula: C₁₄H₁₄N₆O

SMILES:

O=C(Nc1ccc(Nc2ncnc3n(ncc23)C)cc1)C

InChI:

InChI=1/C14H14N6O/c1-9(21)18-10-3-5-11(6-4-10)19-13-12-7-17-20(2)14(12)16-8-15-13/h3-8H,1-2H3,(H,18,21)(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8973 kcal/mol

Physical Properties
Molecular Weight: 282.307 g/mol	logS: -3.37	SlogP: 2.4245	Reactive groups: 0

Topological Properties
Globularity: 0.01808	Sterimol/B1: 2.76435	Sterimol/B2: 2.8368	Sterimol/B3: 3.54738
Sterimol/B4: 5.29067	Sterimol/L: 17.5456

Surface and Volume Properties
Accessible surface: 513.858	Positive charged surface: 369.92	Negative charged surface: 138.882	Volume: 260.75
Hydrophobic surface: 379.139	Hydrophilic surface: 134.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.