MMsINC Database Search


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MMsINC code: MMs00416916

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

O(CCNc1nc(nc2n(nnc12)Cc1ccccc1)CC)C

InChI:

InChI=1/C16H20N6O/c1-3-13-18-15(17-9-10-23-2)14-16(19-13)22(21-20-14)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2618 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -2.93035	SlogP: 2.15667	Reactive groups: 0

Topological Properties
Globularity: 0.106194	Sterimol/B1: 2.55962	Sterimol/B2: 3.23957	Sterimol/B3: 5.01148
Sterimol/B4: 8.59678	Sterimol/L: 15.9393

Surface and Volume Properties
Accessible surface: 592.761	Positive charged surface: 426.687	Negative charged surface: 166.074	Volume: 306.875
Hydrophobic surface: 462.505	Hydrophilic surface: 130.256

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.