MMsINC Database Search


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MMsINC code: MMs00530185

Type: Neutral
Formula: C₁₃H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NCCCOC(C)C)C

InChI:

InChI=1/C13H21N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.9734 kcal/mol

Physical Properties
Molecular Weight: 295.343 g/mol	logS: -2.19135	SlogP: 1.2785	Reactive groups: 0

Topological Properties
Globularity: 0.0227685	Sterimol/B1: 2.48818	Sterimol/B2: 4.15834	Sterimol/B3: 4.22977
Sterimol/B4: 4.9151	Sterimol/L: 18.2723

Surface and Volume Properties
Accessible surface: 571.826	Positive charged surface: 449.148	Negative charged surface: 122.678	Volume: 280.75
Hydrophobic surface: 367.611	Hydrophilic surface: 204.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.