MMsINC Database Search


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MMsINC code: MMs02069056

Type: Neutral
Formula: C₁₄H₁₆N₆O

SMILES:

O(C)c1cc(ccc1)CCNc1ncnc2n(nnc12)C

InChI:

InChI=1/C14H16N6O/c1-20-14-12(18-19-20)13(16-9-17-14)15-7-6-10-4-3-5-11(8-10)21-2/h3-5,8-9H,6-7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8638 kcal/mol

Physical Properties
Molecular Weight: 284.323 g/mol	logS: -2.7055	SlogP: 1.78067	Reactive groups: 0

Topological Properties
Globularity: 0.049809	Sterimol/B1: 3.09463	Sterimol/B2: 3.72585	Sterimol/B3: 4.00631
Sterimol/B4: 4.18983	Sterimol/L: 18.0357

Surface and Volume Properties
Accessible surface: 543.714	Positive charged surface: 401.493	Negative charged surface: 142.221	Volume: 269.875
Hydrophobic surface: 394.653	Hydrophilic surface: 149.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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.