MMsINC Database Search


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MMsINC code: MMs01844898

Type: Neutral
Formula: C₁₆H₁₉N₅O₃

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NCCOCCO)cc1

InChI:

InChI=1/C16H19N5O3/c1-23-13-4-2-12(3-5-13)21-16-14(10-20-21)15(18-11-19-16)17-6-8-24-9-7-22/h2-5,10-11,22H,6-9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5563 kcal/mol

Physical Properties
Molecular Weight: 329.36 g/mol	logS: -3.15103	SlogP: 1.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0257486	Sterimol/B1: 3.39712	Sterimol/B2: 3.51335	Sterimol/B3: 4.61355
Sterimol/B4: 4.6937	Sterimol/L: 19.8557

Surface and Volume Properties
Accessible surface: 617.296	Positive charged surface: 485.098	Negative charged surface: 126.788	Volume: 311.625
Hydrophobic surface: 469.642	Hydrophilic surface: 147.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.