MMsINC Database Search


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MMsINC code: MMs00612263

Type: Neutral
Formula: C₁₃H₁₄N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NN)C

InChI:

InChI=1/C13H14N6O2/c1-18-10-9(11(20)16-13(18)21)19(12(15-10)17-14)7-8-5-3-2-4-6-8/h2-6H,7,14H2,1H3,(H,15,17)(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4035 kcal/mol

Physical Properties
Molecular Weight: 286.295 g/mol	logS: -2.86477	SlogP: 0.783	Reactive groups: 0

Topological Properties
Globularity: 0.133367	Sterimol/B1: 2.56318	Sterimol/B2: 4.80936	Sterimol/B3: 5.11118
Sterimol/B4: 5.49463	Sterimol/L: 13.045

Surface and Volume Properties
Accessible surface: 487.848	Positive charged surface: 326.752	Negative charged surface: 161.097	Volume: 255.625
Hydrophobic surface: 263.391	Hydrophilic surface: 224.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.