MMsINC Database Search


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

MMsINC code: MMs03781760

Type: Neutral
Formula: C₁₈H₁₃N₅O₂

SMILES:

O=C1N(c2ccccc2)C(=O)N=C2N(N=C(N=C12)c1ccccc1)C

InChI:

InChI=1/C18H13N5O2/c1-22-16-14(19-15(21-22)12-8-4-2-5-9-12)17(24)23(18(25)20-16)13-10-6-3-7-11-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.374 kcal/mol

Physical Properties
Molecular Weight: 331.335 g/mol	logS: -5.1713	SlogP: 2.2999	Reactive groups: 0

Topological Properties
Globularity: 0.0395717	Sterimol/B1: 1.969	Sterimol/B2: 3.62277	Sterimol/B3: 3.62296
Sterimol/B4: 8.91394	Sterimol/L: 17.0879

Surface and Volume Properties
Accessible surface: 569.857	Positive charged surface: 331.345	Negative charged surface: 238.512	Volume: 301.5
Hydrophobic surface: 449.248	Hydrophilic surface: 120.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.