MMsINC Database Search


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

MMsINC code: MMs01581154

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C17H16N4O/c18-13-14-4-6-15(7-5-14)17(22)21-11-9-20(10-12-21)16-3-1-2-8-19-16/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.178 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.69966	SlogP: 1.91568	Reactive groups: 0

Topological Properties
Globularity: 0.0677177	Sterimol/B1: 3.49263	Sterimol/B2: 3.67676	Sterimol/B3: 4.4647
Sterimol/B4: 4.8103	Sterimol/L: 17.0762

Surface and Volume Properties
Accessible surface: 534.1	Positive charged surface: 346.407	Negative charged surface: 187.693	Volume: 285.125
Hydrophobic surface: 400.417	Hydrophilic surface: 133.683

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.