MMsINC Database Search


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

MMsINC code: MMs00352190

Type: Neutral
Formula: C₂₁H₁₈N₆O₂

SMILES:

O(C)c1cc(ccc1OC)-c1n2c(nn1)-c1c(n(nc1)-c1cc(ccc1)C)N=C2

InChI:

InChI=1/C21H18N6O2/c1-13-5-4-6-15(9-13)27-20-16(11-23-27)21-25-24-19(26(21)12-22-20)14-7-8-17(28-2)18(10-14)29-3/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.705 kcal/mol

Physical Properties
Molecular Weight: 386.415 g/mol	logS: -6.84528	SlogP: 3.64492	Reactive groups: 0

Topological Properties
Globularity: 0.0219465	Sterimol/B1: 2.4702	Sterimol/B2: 4.21802	Sterimol/B3: 4.86103
Sterimol/B4: 6.57846	Sterimol/L: 20.1117

Surface and Volume Properties
Accessible surface: 647.635	Positive charged surface: 419.81	Negative charged surface: 227.825	Volume: 357.625
Hydrophobic surface: 549.732	Hydrophilic surface: 97.903

Pharmacophoric Properties
Hydrogen bond donors: 0	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.