MMsINC Database Search


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MMsINC code: MMs02082103

Type: Neutral
Formula: C₁₀H₁₆N₆O

SMILES:

O(CC(Nc1ncnc2n(nnc12)CC)C)C

InChI:

InChI=1/C10H16N6O/c1-4-16-10-8(14-15-16)9(11-6-12-10)13-7(2)5-17-3/h6-7H,4-5H2,1-3H3,(H,11,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1006 kcal/mol

Physical Properties
Molecular Weight: 236.279 g/mol	logS: -1.62281	SlogP: 0.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0508861	Sterimol/B1: 2.35885	Sterimol/B2: 3.10453	Sterimol/B3: 3.9249
Sterimol/B4: 5.65708	Sterimol/L: 15.3706

Surface and Volume Properties
Accessible surface: 478.928	Positive charged surface: 376.922	Negative charged surface: 102.006	Volume: 228
Hydrophobic surface: 314.781	Hydrophilic surface: 164.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.