MMsINC Database Search


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MMsINC code: MMs02857030

Type: Neutral
Formula: C₁₅H₁₈N₆O₂

SMILES:

OCCN(CCO)c1ccc(-n2c3ncnc(N)c3nc2)cc1

InChI:

InChI=1/C15H18N6O2/c16-14-13-15(18-9-17-14)21(10-19-13)12-3-1-11(2-4-12)20(5-7-22)6-8-23/h1-4,9-10,22-23H,5-8H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.625 kcal/mol

Physical Properties
Molecular Weight: 314.349 g/mol	logS: -2.74428	SlogP: 0.1887	Reactive groups: 0

Topological Properties
Globularity: 0.0449306	Sterimol/B1: 2.4918	Sterimol/B2: 3.01768	Sterimol/B3: 3.87074
Sterimol/B4: 6.09318	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 550.035	Positive charged surface: 431.886	Negative charged surface: 118.149	Volume: 293
Hydrophobic surface: 296.459	Hydrophilic surface: 253.576

Pharmacophoric Properties
Hydrogen bond donors: 3	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.