MMsINC Database Search


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

MMsINC code: MMs03252939

Type: Neutral
Formula: C₁₃H₁₃N₃O

SMILES:

O=C(N\N=C\C=C\C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H13N3O/c1-2-3-8-15-16-13(17)11-9-14-12-7-5-4-6-10(11)12/h2-9,14H,1H3,(H,16,17)/b3-2+,15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8137 kcal/mol

Physical Properties
Molecular Weight: 227.267 g/mol	logS: -2.88678	SlogP: 2.4596	Reactive groups: 0

Topological Properties
Globularity: 0.00266792	Sterimol/B1: 2.37322	Sterimol/B2: 2.37688	Sterimol/B3: 3.82568
Sterimol/B4: 4.65547	Sterimol/L: 17.4421

Surface and Volume Properties
Accessible surface: 476.391	Positive charged surface: 270.449	Negative charged surface: 200.028	Volume: 227.375
Hydrophobic surface: 334.005	Hydrophilic surface: 142.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.