MMsINC Database Search


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

MMsINC code: MMs00136447

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1c(cc(nc1N(Cc1ccccc1C)C#N)C)C

InChI:

InChI=1/C15H16N4/c1-11-6-4-5-7-14(11)9-19(10-16)15-17-12(2)8-13(3)18-15/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6353 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.11882	SlogP: 3.15594	Reactive groups: 0

Topological Properties
Globularity: 0.186639	Sterimol/B1: 2.96037	Sterimol/B2: 3.91714	Sterimol/B3: 5.56323
Sterimol/B4: 6.33107	Sterimol/L: 13.1983

Surface and Volume Properties
Accessible surface: 511.295	Positive charged surface: 305.447	Negative charged surface: 205.848	Volume: 261.5
Hydrophobic surface: 430.15	Hydrophilic surface: 81.145

Pharmacophoric Properties
Hydrogen bond donors: 0	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.