MMsINC Database Search


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

MMsINC code: MMs02554543

Type: Neutral
Formula: C₁₇H₁₂N₄O₂

SMILES:

OC(=O)c1ccc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C17H12N4O2/c18-9-12(16-20-14-3-1-2-4-15(14)21-16)10-19-13-7-5-11(6-8-13)17(22)23/h1-8,10,19H,(H,20,21)(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1734 kcal/mol

Physical Properties
Molecular Weight: 304.309 g/mol	logS: -3.82969	SlogP: 3.23768	Reactive groups: 0

Topological Properties
Globularity: 2.06358e-07	Sterimol/B1: 2.09804	Sterimol/B2: 2.10134	Sterimol/B3: 3.61466
Sterimol/B4: 6.96677	Sterimol/L: 18.0902

Surface and Volume Properties
Accessible surface: 555.461	Positive charged surface: 281.555	Negative charged surface: 273.907	Volume: 282.625
Hydrophobic surface: 349.662	Hydrophilic surface: 205.799

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02554544
OTAVA-ZINC00144291