MMsINC Database Search


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

MMsINC code: MMs00294657

Type: Ionized
Formula: C₁₇H₁₀N₃O₂-

SMILES:

O=C([O-])c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H11N3O2/c18-10-12(9-11-5-1-2-6-13(11)17(21)22)16-19-14-7-3-4-8-15(14)20-16/h1-9H,(H,19,20)(H,21,22)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8025 kcal/mol

Physical Properties
Molecular Weight: 288.286 g/mol	logS: -4.50049	SlogP: 1.99058	Reactive groups: 0

Topological Properties
Globularity: 0.0308631	Sterimol/B1: 2.64746	Sterimol/B2: 3.27897	Sterimol/B3: 4.76451
Sterimol/B4: 6.08294	Sterimol/L: 15.8008

Surface and Volume Properties
Accessible surface: 506.88	Positive charged surface: 238.636	Negative charged surface: 268.244	Volume: 266.75
Hydrophobic surface: 350.382	Hydrophilic surface: 156.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00294656
ASINEX-ZINC03947248