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MMsINC code: MMs03106901

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1ccccc1-c1cncnc1NCCc1[nH]cnc1

InChI:

InChI=1/C16H17N5O/c1-22-15-5-3-2-4-13(15)14-9-18-11-21-16(14)19-7-6-12-8-17-10-20-12/h2-5,8-11H,6-7H2,1H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5429 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -3.45873	SlogP: 2.52987	Reactive groups: 0

Topological Properties
Globularity: 0.177244	Sterimol/B1: 2.27898	Sterimol/B2: 2.39922	Sterimol/B3: 6.70776
Sterimol/B4: 8.25558	Sterimol/L: 14.3999

Surface and Volume Properties
Accessible surface: 552.406	Positive charged surface: 435.566	Negative charged surface: 115.18	Volume: 287
Hydrophobic surface: 432.589	Hydrophilic surface: 119.817

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03106902
PUBCHEM-ZINC04239457