MMsINC Database Search


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

MMsINC code: MMs01088654

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(N\N=C/1\CCCc2c\1[nH]c1c2cccc1)c1ccncc1

InChI:

InChI=1/C18H16N4O/c23-18(12-8-10-19-11-9-12)22-21-16-7-3-5-14-13-4-1-2-6-15(13)20-17(14)16/h1-2,4,6,8-11,20H,3,5,7H2,(H,22,23)/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0341 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.28919	SlogP: 3.03327	Reactive groups: 0

Topological Properties
Globularity: 0.0100206	Sterimol/B1: 2.94442	Sterimol/B2: 2.98336	Sterimol/B3: 4.3143
Sterimol/B4: 5.49509	Sterimol/L: 17.8689

Surface and Volume Properties
Accessible surface: 560.008	Positive charged surface: 354.628	Negative charged surface: 199.537	Volume: 291.875
Hydrophobic surface: 452.276	Hydrophilic surface: 107.732

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