MMsINC Database Search


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MMsINC code: MMs00500150

Type: Neutral
Formula: C₁₅H₁₆N₆O

SMILES:

O1CCN(CC1)c1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C15H16N6O/c1-2-4-12(5-3-1)10-21-15-13(18-19-21)14(16-11-17-15)20-6-8-22-9-7-20/h1-5,11H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.755 kcal/mol

Physical Properties
Molecular Weight: 296.334 g/mol	logS: -3.01608	SlogP: 1.3726	Reactive groups: 0

Topological Properties
Globularity: 0.0975522	Sterimol/B1: 2.33227	Sterimol/B2: 3.68168	Sterimol/B3: 5.72823
Sterimol/B4: 5.84877	Sterimol/L: 14.9672

Surface and Volume Properties
Accessible surface: 527.085	Positive charged surface: 377.814	Negative charged surface: 149.271	Volume: 277.875
Hydrophobic surface: 398.834	Hydrophilic surface: 128.251

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.