MMsINC Database Search


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MMsINC code: MMs02424691

Type: Neutral
Formula: C₁₂H₁₉N₅O

SMILES:

OCC(CCCNc1ncnc2[nH]cnc12)(C)C

InChI:

InChI=1/C12H19N5O/c1-12(2,6-18)4-3-5-13-10-9-11(15-7-14-9)17-8-16-10/h7-8,18H,3-6H2,1-2H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0371 kcal/mol

Physical Properties
Molecular Weight: 249.318 g/mol	logS: -2.38597	SlogP: 1.5635	Reactive groups: 0

Topological Properties
Globularity: 0.0440865	Sterimol/B1: 2.37479	Sterimol/B2: 3.40102	Sterimol/B3: 4.87444
Sterimol/B4: 5.86038	Sterimol/L: 16.3601

Surface and Volume Properties
Accessible surface: 494.333	Positive charged surface: 406.172	Negative charged surface: 88.1617	Volume: 247.75
Hydrophobic surface: 282.914	Hydrophilic surface: 211.419

Pharmacophoric Properties
Hydrogen bond donors: 5	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.