MMsINC Database Search


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MMsINC code: MMs02301306

Type: Neutral
Formula: C₁₆H₁₉N₅O₂

SMILES:

OCCN(CCO)c1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C16H19N5O2/c22-8-6-20(7-9-23)15-14-16(18-11-17-15)21(12-19-14)10-13-4-2-1-3-5-13/h1-5,11-12,22-23H,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.373 kcal/mol

Physical Properties
Molecular Weight: 313.361 g/mol	logS: -2.96744	SlogP: 0.932	Reactive groups: 0

Topological Properties
Globularity: 0.129081	Sterimol/B1: 2.52446	Sterimol/B2: 3.34994	Sterimol/B3: 5.189
Sterimol/B4: 5.65499	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 543.661	Positive charged surface: 423.642	Negative charged surface: 120.019	Volume: 297.25
Hydrophobic surface: 382.577	Hydrophilic surface: 161.084

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.