MMsINC Database Search


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

MMsINC code: MMs01889760

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C(\Cc1c2c([nH]c1)cccc2)/C)c1ccc(N)cc1

InChI:

InChI=1/C18H18N4O/c1-12(10-14-11-20-17-5-3-2-4-16(14)17)21-22-18(23)13-6-8-15(19)9-7-13/h2-9,11,20H,10,19H2,1H3,(H,22,23)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5608 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.91656	SlogP: 3.09847	Reactive groups: 0

Topological Properties
Globularity: 0.0537085	Sterimol/B1: 2.36558	Sterimol/B2: 3.19359	Sterimol/B3: 3.61416
Sterimol/B4: 8.08519	Sterimol/L: 16.5288

Surface and Volume Properties
Accessible surface: 557.865	Positive charged surface: 318.089	Negative charged surface: 234.965	Volume: 304.25
Hydrophobic surface: 392.031	Hydrophilic surface: 165.834

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.