MMsINC Database Search


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

MMsINC code: MMs03350655

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(N\N=C/c1c(n(nc1C)-c1ccccc1)C)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C20H18N6O/c1-13-17(14(2)26(25-13)16-6-4-3-5-7-16)11-23-24-20(27)15-8-9-18-19(10-15)22-12-21-18/h3-12H,1-2H3,(H,21,22)(H,24,27)/b23-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.888 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -4.73854	SlogP: 3.12934	Reactive groups: 0

Topological Properties
Globularity: 0.0965018	Sterimol/B1: 2.13066	Sterimol/B2: 3.74997	Sterimol/B3: 6.33628
Sterimol/B4: 6.45248	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 621.451	Positive charged surface: 362.508	Negative charged surface: 258.944	Volume: 343.125
Hydrophobic surface: 482.974	Hydrophilic surface: 138.477

Pharmacophoric Properties
Hydrogen bond donors: 3	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.