MMsINC Database Search


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MMsINC code: MMs00124468

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC)N(CC)CC)C

InChI:

InChI=1/C13H21N5O2/c1-6-17(7-2)12-14-10-9(18(12)8-3)11(19)16(5)13(20)15(10)4/h6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7406 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.19911	SlogP: 1.6574	Reactive groups: 0

Topological Properties
Globularity: 0.14351	Sterimol/B1: 2.33059	Sterimol/B2: 2.53337	Sterimol/B3: 5.66284
Sterimol/B4: 8.25141	Sterimol/L: 13.5243

Surface and Volume Properties
Accessible surface: 507.1	Positive charged surface: 398.574	Negative charged surface: 108.526	Volume: 271.125
Hydrophobic surface: 352.755	Hydrophilic surface: 154.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.