MMsINC Database Search


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

MMsINC code: MMs00831915

Type: Neutral
Formula: C₁₄H₁₁N₅

SMILES:

n1c2c(nc3c1cccc3)n(CC=C)c(N)c2C#N

InChI:

InChI=1/C14H11N5/c1-2-7-19-13(16)9(8-15)12-14(19)18-11-6-4-3-5-10(11)17-12/h2-6H,1,7,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9558 kcal/mol

Physical Properties
Molecular Weight: 249.277 g/mol	logS: -3.42571	SlogP: 2.49078	Reactive groups: 0

Topological Properties
Globularity: 0.0427025	Sterimol/B1: 2.097	Sterimol/B2: 2.40444	Sterimol/B3: 3.56767
Sterimol/B4: 9.74314	Sterimol/L: 12.5982

Surface and Volume Properties
Accessible surface: 471.952	Positive charged surface: 272.219	Negative charged surface: 199.733	Volume: 239.625
Hydrophobic surface: 256.356	Hydrophilic surface: 215.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.