MMsINC Database Search


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MMsINC code: MMs00415504

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

OCCNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H16N6O/c1-10-16-13(15-7-8-21)12-14(17-10)20(19-18-12)9-11-5-3-2-4-6-11/h2-6,21H,7-9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0916 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.3834	SlogP: 1.24862	Reactive groups: 0

Topological Properties
Globularity: 0.100056	Sterimol/B1: 2.01557	Sterimol/B2: 4.0279	Sterimol/B3: 4.08464
Sterimol/B4: 7.60498	Sterimol/L: 15.1406

Surface and Volume Properties
Accessible surface: 533.648	Positive charged surface: 365.316	Negative charged surface: 168.331	Volume: 270.75
Hydrophobic surface: 377.845	Hydrophilic surface: 155.803

Pharmacophoric Properties
Hydrogen bond donors: 2	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.