MMsINC Database Search


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MMsINC code: MMs00073610

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C18H18N4O2/c1-23-13-8-9-16(24-2)15(10-13)20-17-11-14(21-18(19)22-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4749 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -5.03788	SlogP: 3.4866	Reactive groups: 0

Topological Properties
Globularity: 0.0200431	Sterimol/B1: 2.23618	Sterimol/B2: 2.54907	Sterimol/B3: 3.62079
Sterimol/B4: 8.9901	Sterimol/L: 16.6498

Surface and Volume Properties
Accessible surface: 583.249	Positive charged surface: 411.201	Negative charged surface: 166.359	Volume: 310
Hydrophobic surface: 454.467	Hydrophilic surface: 128.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.