MMsINC Database Search


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MMsINC code: MMs00875233

Type: Neutral
Formula: C₁₆H₂₂N₆O

SMILES:

O(CCN1CNC(=NC1)Nc1nc(c2c(n1)cc(cc2)C)C)C

InChI:

InChI=1/C16H22N6O/c1-11-4-5-13-12(2)19-16(20-14(13)8-11)21-15-17-9-22(10-18-15)6-7-23-3/h4-5,8H,6-7,9-10H2,1-3H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9557 kcal/mol

Physical Properties
Molecular Weight: 314.393 g/mol	logS: -3.26192	SlogP: 1.48114	Reactive groups: 0

Topological Properties
Globularity: 0.0484629	Sterimol/B1: 3.74204	Sterimol/B2: 4.05578	Sterimol/B3: 4.38555
Sterimol/B4: 4.91221	Sterimol/L: 17.4923

Surface and Volume Properties
Accessible surface: 593.945	Positive charged surface: 461.59	Negative charged surface: 127.044	Volume: 308.625
Hydrophobic surface: 469.506	Hydrophilic surface: 124.439

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.