MMsINC Database Search


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

MMsINC code: MMs00133060

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)C(Cc1cccnc1)C#N

InChI:

InChI=1/C15H13N3O/c16-10-13(9-12-5-4-8-17-11-12)15(19)18-14-6-2-1-3-7-14/h1-8,11,13H,9H2,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4851 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -2.29205	SlogP: 2.40255	Reactive groups: 0

Topological Properties
Globularity: 0.0575971	Sterimol/B1: 3.21517	Sterimol/B2: 3.46019	Sterimol/B3: 4.1092
Sterimol/B4: 4.79083	Sterimol/L: 16.3789

Surface and Volume Properties
Accessible surface: 488.74	Positive charged surface: 291.868	Negative charged surface: 196.872	Volume: 248.75
Hydrophobic surface: 381.842	Hydrophilic surface: 106.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.