MMsINC Database Search


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

MMsINC code: MMs02158019

Type: Tautomer
Formula: C₁₅H₁₅N₅

SMILES:

N(/NC(N\N=C\c1ccccc1)=N)=C\c1ccccc1

InChI:

InChI=1/C15H15N5/c16-15(19-17-11-13-7-3-1-4-8-13)20-18-12-14-9-5-2-6-10-14/h1-12H,(H3,16,19,20)/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5214 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.81937	SlogP: 2.16857	Reactive groups: 0

Topological Properties
Globularity: 1.51566e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10287	Sterimol/B3: 3.25813
Sterimol/B4: 4.70173	Sterimol/L: 19.2629

Surface and Volume Properties
Accessible surface: 553.287	Positive charged surface: 326.07	Negative charged surface: 227.216	Volume: 268.25
Hydrophobic surface: 410.688	Hydrophilic surface: 142.599

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

Parent related molecule:

MMs02158017
MAYBRIDGE-ZINC01694945