MMsINC Database Search


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MMsINC code: MMs02669923

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)CCCN3CCC)C

InChI:

InChI=1/C13H19N5O2/c1-4-6-17-7-5-8-18-9-10(14-12(17)18)15(2)13(20)16(3)11(9)19/h4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1927 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -2.09707	SlogP: 1.4114	Reactive groups: 0

Topological Properties
Globularity: 0.0486291	Sterimol/B1: 2.51359	Sterimol/B2: 2.74082	Sterimol/B3: 3.40258
Sterimol/B4: 8.15914	Sterimol/L: 13.4575

Surface and Volume Properties
Accessible surface: 490.374	Positive charged surface: 402.522	Negative charged surface: 87.8522	Volume: 260.5
Hydrophobic surface: 366.124	Hydrophilic surface: 124.25

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.