MMsINC Database Search


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MMsINC code: MMs01769412

Type: Neutral
Formula: C₁₃H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N1CCCCC1C)C

InChI:

InChI=1/C13H19N5O2/c1-8-6-4-5-7-18(8)12-14-9-10(15-12)16(2)13(20)17(3)11(9)19/h8H,4-7H2,1-3H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0615 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -2.40483	SlogP: 1.4303	Reactive groups: 0

Topological Properties
Globularity: 0.119954	Sterimol/B1: 2.41926	Sterimol/B2: 3.37828	Sterimol/B3: 5.67196
Sterimol/B4: 5.92619	Sterimol/L: 14.7234

Surface and Volume Properties
Accessible surface: 503.069	Positive charged surface: 403.308	Negative charged surface: 99.7604	Volume: 259.625
Hydrophobic surface: 363.577	Hydrophilic surface: 139.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.