MMsINC Database Search


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MMsINC code: MMs00416895

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

O(CCCNc1ncnc2n(nnc12)Cc1ccccc1)CC

InChI:

InChI=1/C16H20N6O/c1-2-23-10-6-9-17-15-14-16(19-12-18-15)22(21-20-14)11-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6366 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.26527	SlogP: 2.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0510153	Sterimol/B1: 3.17981	Sterimol/B2: 3.94548	Sterimol/B3: 4.30121
Sterimol/B4: 6.08273	Sterimol/L: 19.7304

Surface and Volume Properties
Accessible surface: 606.829	Positive charged surface: 436.95	Negative charged surface: 169.879	Volume: 305.875
Hydrophobic surface: 440.773	Hydrophilic surface: 166.056

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.