MMsINC Database Search


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

MMsINC code: MMs01886961

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13N3O2/c18-16(13-8-10-19-11-9-13)20-22-17(21)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.627 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.54797	SlogP: 2.7121	Reactive groups: 0

Topological Properties
Globularity: 0.000467205	Sterimol/B1: 2.097	Sterimol/B2: 2.29231	Sterimol/B3: 3.21691
Sterimol/B4: 6.80491	Sterimol/L: 16.8368

Surface and Volume Properties
Accessible surface: 530.785	Positive charged surface: 312.477	Negative charged surface: 207.237	Volume: 273
Hydrophobic surface: 418.207	Hydrophilic surface: 112.578

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.