MMsINC Database Search


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MMsINC code: MMs00495439

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCO

InChI:

InChI=1/C13H19N5O4/c1-15-10-9(11(20)16(2)13(15)21)18(3-6-19)12(14-10)17-4-7-22-8-5-17/h19H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4108 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.30642	SlogP: -0.3798	Reactive groups: 0

Topological Properties
Globularity: 0.106995	Sterimol/B1: 1.99339	Sterimol/B2: 2.95703	Sterimol/B3: 4.23409
Sterimol/B4: 9.39489	Sterimol/L: 13.7425

Surface and Volume Properties
Accessible surface: 523.354	Positive charged surface: 443.823	Negative charged surface: 79.5317	Volume: 276.125
Hydrophobic surface: 365.429	Hydrophilic surface: 157.925

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.