MMsINC Database Search


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

MMsINC code: MMs02025038

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)C)c1nc[nH]c1C(=O)Nc1ccccc1

InChI:

InChI=1/C18H16N4O2/c1-12-7-9-14(10-8-12)22-18(24)16-15(19-11-20-16)17(23)21-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20)(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.399 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.70884	SlogP: 3.22272	Reactive groups: 0

Topological Properties
Globularity: 0.0273111	Sterimol/B1: 2.69266	Sterimol/B2: 3.0683	Sterimol/B3: 3.26751
Sterimol/B4: 9.10693	Sterimol/L: 17.1827

Surface and Volume Properties
Accessible surface: 581.846	Positive charged surface: 367.286	Negative charged surface: 214.561	Volume: 302.75
Hydrophobic surface: 476.827	Hydrophilic surface: 105.019

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.