MMsINC Database Search


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

MMsINC code: MMs00279480

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N(CCC#N)CCC#N)c1C

InChI:

InChI=1/C17H16N4O2/c1-13-15(16(20-23-13)14-7-3-2-4-8-14)17(22)21(11-5-9-18)12-6-10-19/h2-4,7-8H,5-6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.49 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.29852	SlogP: 2.91959	Reactive groups: 0

Topological Properties
Globularity: 0.218478	Sterimol/B1: 2.56938	Sterimol/B2: 2.85635	Sterimol/B3: 6.8757
Sterimol/B4: 10.1496	Sterimol/L: 12.209

Surface and Volume Properties
Accessible surface: 532.29	Positive charged surface: 266.771	Negative charged surface: 265.519	Volume: 297.625
Hydrophobic surface: 323.44	Hydrophilic surface: 208.85

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.