MMsINC Database Search


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

MMsINC code: MMs00700212

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1c2c(nc3c1cccc3)n(CCCC)c(N)c2C#N

InChI:

InChI=1/C15H15N5/c1-2-3-8-20-14(17)10(9-16)13-15(20)19-12-7-5-4-6-11(12)18-13/h4-7H,2-3,8,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.682 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.97368	SlogP: 3.10488	Reactive groups: 0

Topological Properties
Globularity: 0.0522499	Sterimol/B1: 2.12476	Sterimol/B2: 2.59919	Sterimol/B3: 4.09622
Sterimol/B4: 9.14482	Sterimol/L: 14.4208

Surface and Volume Properties
Accessible surface: 510.229	Positive charged surface: 323.774	Negative charged surface: 186.455	Volume: 262.375
Hydrophobic surface: 325.726	Hydrophilic surface: 184.503

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.