MMsINC Database Search


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

MMsINC code: MMs01232948

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C18H18N4O2/c1-3-22-12(2)20-16-10-14(6-9-17(16)22)18(24)21-19-11-13-4-7-15(23)8-5-13/h4-11,23H,3H2,1-2H3,(H,21,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.399 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.80941	SlogP: 3.10052	Reactive groups: 0

Topological Properties
Globularity: 0.00979113	Sterimol/B1: 2.07234	Sterimol/B2: 2.35386	Sterimol/B3: 3.58614
Sterimol/B4: 5.89426	Sterimol/L: 19.8688

Surface and Volume Properties
Accessible surface: 598.105	Positive charged surface: 363.964	Negative charged surface: 234.141	Volume: 313.375
Hydrophobic surface: 421.626	Hydrophilic surface: 176.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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.