MMsINC Database Search


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

MMsINC code: MMs00094008

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)Nc1cccnc1

InChI:

InChI=1/C18H15N3O3/c22-16-13-7-1-4-11-5-3-9-21(15(11)13)18(24)14(16)17(23)20-12-6-2-8-19-10-12/h1-2,4,6-8,10,22H,3,5,9H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0084 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -2.9168	SlogP: 2.28217	Reactive groups: 0

Topological Properties
Globularity: 0.0165896	Sterimol/B1: 2.49932	Sterimol/B2: 2.79792	Sterimol/B3: 2.96329
Sterimol/B4: 7.43592	Sterimol/L: 16.4347

Surface and Volume Properties
Accessible surface: 527.317	Positive charged surface: 354.824	Negative charged surface: 172.493	Volume: 290.75
Hydrophobic surface: 418.083	Hydrophilic surface: 109.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.