MMsINC Database Search


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MMsINC code: MMs03075667

Type: Neutral
Formula: C₁₁H₁₄N₄O₂

SMILES:

O1C(CCC1n1c2c(nc1)c(ncc2)N)CO

InChI:

InChI=1/C11H14N4O2/c12-11-10-8(3-4-13-11)15(6-14-10)9-2-1-7(5-16)17-9/h3-4,6-7,9,16H,1-2,5H2,(H2,12,13)/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1999 kcal/mol

Physical Properties
Molecular Weight: 234.259 g/mol	logS: -0.8458	SlogP: 0.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0656901	Sterimol/B1: 2.54072	Sterimol/B2: 2.71917	Sterimol/B3: 3.85589
Sterimol/B4: 5.38991	Sterimol/L: 13.6753

Surface and Volume Properties
Accessible surface: 437.774	Positive charged surface: 340.323	Negative charged surface: 97.4502	Volume: 216.875
Hydrophobic surface: 263.124	Hydrophilic surface: 174.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.