MMsINC Database Search


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MMsINC code: MMs00083367

Type: Neutral
Formula: C₁₅H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(O)CN1CCCCC1)C

InChI:

InChI=1/C15H23N5O3/c1-17-13-12(14(22)18(2)15(17)23)20(10-16-13)9-11(21)8-19-6-4-3-5-7-19/h10-11,21H,3-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.69865 kcal/mol

Physical Properties
Molecular Weight: 321.381 g/mol	logS: -1.13783	SlogP: 0.6381	Reactive groups: 0

Topological Properties
Globularity: 0.0833897	Sterimol/B1: 2.77849	Sterimol/B2: 3.27931	Sterimol/B3: 4.85426
Sterimol/B4: 6.47516	Sterimol/L: 15.9704

Surface and Volume Properties
Accessible surface: 560.397	Positive charged surface: 471.925	Negative charged surface: 88.4721	Volume: 305.125
Hydrophobic surface: 453.615	Hydrophilic surface: 106.782

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

MMs00083368
ASINEX-ZINC00164075