MMsINC Database Search


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

MMsINC code: MMs00279735

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H15N3O2/c22-17(20-12-13-5-4-10-19-11-13)18(23)21-16-9-3-7-14-6-1-2-8-15(14)16/h1-11H,12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0383 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.14718	SlogP: 2.7561	Reactive groups: 0

Topological Properties
Globularity: 0.0324772	Sterimol/B1: 3.3777	Sterimol/B2: 3.39967	Sterimol/B3: 4.05088
Sterimol/B4: 6.37047	Sterimol/L: 18.1093

Surface and Volume Properties
Accessible surface: 558.421	Positive charged surface: 333.973	Negative charged surface: 214.091	Volume: 292.25
Hydrophobic surface: 450.027	Hydrophilic surface: 108.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.