MMsINC Database Search


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

MMsINC code: MMs01313182

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H15N3O2/c1-13-18-16(20(24)25)12-17(14-8-4-2-5-9-14)21-19(18)23(22-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1921 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -6.30281	SlogP: 2.75942	Reactive groups: 0

Topological Properties
Globularity: 0.0260914	Sterimol/B1: 2.67862	Sterimol/B2: 2.89272	Sterimol/B3: 3.13946
Sterimol/B4: 9.91045	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 569.12	Positive charged surface: 278.837	Negative charged surface: 279.814	Volume: 312.125
Hydrophobic surface: 477.774	Hydrophilic surface: 91.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01313181
ENAMINE-ZINC03220743