MMsINC Database Search


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MMsINC code: MMs03448964

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O1CC(CC1n1c2ncnc(N)c2nc1)(CO)C

InChI:

InChI=1/C11H15N5O2/c1-11(3-17)2-7(18-4-11)16-6-15-8-9(12)13-5-14-10(8)16/h5-7,17H,2-4H2,1H3,(H2,12,13,14)/t7-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0753 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.84763	SlogP: 0.4215	Reactive groups: 0

Topological Properties
Globularity: 0.0822904	Sterimol/B1: 2.36998	Sterimol/B2: 2.54873	Sterimol/B3: 4.40316
Sterimol/B4: 6.02731	Sterimol/L: 14.5062

Surface and Volume Properties
Accessible surface: 449.805	Positive charged surface: 356.906	Negative charged surface: 92.8988	Volume: 228.75
Hydrophobic surface: 216.166	Hydrophilic surface: 233.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.