MMsINC Database Search


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MMsINC code: MMs00270255

Type: Neutral
Formula: C₁₆H₂₅N₅O₃

SMILES:

O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC)C

InChI:

InChI=1/C16H25N5O3/c1-6-21-12(9-20-7-10(2)24-11(3)8-20)17-14-13(21)15(22)19(5)16(23)18(14)4/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.76 kcal/mol

Physical Properties
Molecular Weight: 335.408 g/mol	logS: -1.66471	SlogP: 1.6868	Reactive groups: 0

Topological Properties
Globularity: 0.130957	Sterimol/B1: 2.49032	Sterimol/B2: 3.08108	Sterimol/B3: 4.68337
Sterimol/B4: 8.70906	Sterimol/L: 14.746

Surface and Volume Properties
Accessible surface: 578.446	Positive charged surface: 459.742	Negative charged surface: 118.704	Volume: 322.125
Hydrophobic surface: 418.801	Hydrophilic surface: 159.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00270256
ASINEX-ZINC02362864