MMsINC Database Search


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

MMsINC code: MMs02645880

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)Nc1c(cccc1C)C)C=CC=C2

InChI:

InChI=1/C17H15N3O2/c1-11-6-5-7-12(2)15(11)19-16(21)13-10-18-14-8-3-4-9-20(14)17(13)22/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6209 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.8148	SlogP: 2.45004	Reactive groups: 0

Topological Properties
Globularity: 0.0373495	Sterimol/B1: 2.08078	Sterimol/B2: 2.45059	Sterimol/B3: 3.69192
Sterimol/B4: 6.94631	Sterimol/L: 16.2583

Surface and Volume Properties
Accessible surface: 509.328	Positive charged surface: 301.545	Negative charged surface: 207.783	Volume: 278.625
Hydrophobic surface: 442.231	Hydrophilic surface: 67.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.