MMsINC Database Search


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

MMsINC code: MMs02897488

Type: Neutral
Formula: C₁₉H₁₃N₃O₂

SMILES:

O=C(C(=O)Nc1c2ncccc2ccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H13N3O2/c23-18(14-11-21-15-8-2-1-7-13(14)15)19(24)22-16-9-3-5-12-6-4-10-20-17(12)16/h1-11,21H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.068 kcal/mol

Physical Properties
Molecular Weight: 315.332 g/mol	logS: -4.56466	SlogP: 3.5375	Reactive groups: 0

Topological Properties
Globularity: 0.0101342	Sterimol/B1: 2.27993	Sterimol/B2: 2.95494	Sterimol/B3: 3.19106
Sterimol/B4: 6.60456	Sterimol/L: 17.6308

Surface and Volume Properties
Accessible surface: 547.731	Positive charged surface: 304.683	Negative charged surface: 231.815	Volume: 292.375
Hydrophobic surface: 420.73	Hydrophilic surface: 127.001

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.