MMsINC Database Search


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

MMsINC code: MMs02679083

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)CCn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C18H18N6O/c1-12-19-16-8-5-14(11-17(16)20-12)18-21-23-24(22-18)10-9-13-3-6-15(25-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8191 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -4.20687	SlogP: 3.04249	Reactive groups: 0

Topological Properties
Globularity: 0.00996925	Sterimol/B1: 2.31192	Sterimol/B2: 3.15744	Sterimol/B3: 4.09431
Sterimol/B4: 4.59786	Sterimol/L: 21.9629

Surface and Volume Properties
Accessible surface: 627.986	Positive charged surface: 394.398	Negative charged surface: 233.588	Volume: 316.625
Hydrophobic surface: 504.606	Hydrophilic surface: 123.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.