MMsINC Database Search


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

MMsINC code: MMs02562035

Type: Ionized
Formula: C₁₇H₁₁N₄O₂-

SMILES:

O=C([O-])c1cc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6514 kcal/mol

Physical Properties
Molecular Weight: 303.301 g/mol	logS: -4.09014	SlogP: 1.90298	Reactive groups: 0

Topological Properties
Globularity: 8.70051e-06	Sterimol/B1: 2.10549	Sterimol/B2: 2.11835	Sterimol/B3: 4.31941
Sterimol/B4: 6.18917	Sterimol/L: 18.4704

Surface and Volume Properties
Accessible surface: 553.949	Positive charged surface: 254.288	Negative charged surface: 299.661	Volume: 281.5
Hydrophobic surface: 352.401	Hydrophilic surface: 201.548

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02562034
OTAVA-ZINC01775540