MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00082887

Type: Neutral
Formula: C₁₃H₁₄N₆O

SMILES:

O=C1NC(=NN=C1C)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H14N6O/c1-8-12(20)17-13(19-18-8)14-7-6-11-15-9-4-2-3-5-10(9)16-11/h2-5H,6-7H2,1H3,(H,15,16)(H2,14,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4184 kcal/mol

Physical Properties
Molecular Weight: 270.296 g/mol	logS: -2.86154	SlogP: 0.55667	Reactive groups: 0

Topological Properties
Globularity: 0.0300109	Sterimol/B1: 2.52272	Sterimol/B2: 2.64931	Sterimol/B3: 3.58912
Sterimol/B4: 5.61659	Sterimol/L: 17.2528

Surface and Volume Properties
Accessible surface: 514.324	Positive charged surface: 329.193	Negative charged surface: 185.131	Volume: 249.875
Hydrophobic surface: 327.771	Hydrophilic surface: 186.553

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.