MMsINC Database Search


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MMsINC code: MMs02816107

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)-c1ccc(cc1)C

InChI:

InChI=1/C16H19N5O2/c1-12-2-4-13(5-3-12)21-11-19-14-15(17-10-18-16(14)21)20(6-8-22)7-9-23/h2-5,10-11,22-23H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.937 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -3.49732	SlogP: 0.91492	Reactive groups: 0

Topological Properties
Globularity: 0.0728786	Sterimol/B1: 3.67366	Sterimol/B2: 3.77208	Sterimol/B3: 4.18867
Sterimol/B4: 4.45154	Sterimol/L: 16.8918

Surface and Volume Properties
Accessible surface: 559.057	Positive charged surface: 424.466	Negative charged surface: 134.59	Volume: 299.375
Hydrophobic surface: 400.691	Hydrophilic surface: 158.366

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.