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MMsINC code: MMs02351291

Type: Neutral
Formula: C₁₃H₁₆N₆O₂

SMILES:

OCCN(N=Nc1[nH]cnc1C(=O)N)Cc1ccccc1

InChI:

InChI=1/C13H16N6O2/c14-12(21)11-13(16-9-15-11)17-18-19(6-7-20)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,14,21)(H,15,16)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4446 kcal/mol

Physical Properties
Molecular Weight: 288.311 g/mol	logS: -2.11257	SlogP: 1.2682	Reactive groups: 0

Topological Properties
Globularity: 0.119823	Sterimol/B1: 2.31699	Sterimol/B2: 4.14559	Sterimol/B3: 5.48357
Sterimol/B4: 5.6082	Sterimol/L: 14.2249

Surface and Volume Properties
Accessible surface: 522.324	Positive charged surface: 379.375	Negative charged surface: 142.949	Volume: 266.625
Hydrophobic surface: 347.537	Hydrophilic surface: 174.787

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.