MMsINC Database Search


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MMsINC code: MMs00265477

Type: Neutral
Formula: C₁₃H₂₁N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)NCCOC)C

InChI:

InChI=1/C13H21N5O4/c1-16-10-9(11(19)17(2)13(16)20)18(6-8-22-4)12(15-10)14-5-7-21-3/h5-8H2,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.12112 kcal/mol

Physical Properties
Molecular Weight: 311.342 g/mol	logS: -1.37181	SlogP: 0.496	Reactive groups: 0

Topological Properties
Globularity: 0.0544375	Sterimol/B1: 2.02822	Sterimol/B2: 2.56932	Sterimol/B3: 3.93908
Sterimol/B4: 10.4	Sterimol/L: 15.3625

Surface and Volume Properties
Accessible surface: 579.771	Positive charged surface: 514.265	Negative charged surface: 65.506	Volume: 291
Hydrophobic surface: 462.394	Hydrophilic surface: 117.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.